9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 403883
• Molecular Formular: C27H29N5O4
• Molecular Mass: 487.55026
• Monoisotopic Mass: 487.22195443
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c3c(ccc1)cccc3)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N5O4/c1-18-22(29-36-28-18)17-30(2)27(34)26-23-11-12-31(13-14-32(23)25(33)15-24(26)35-3)16-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,15H,11-14,16-17H2,1-3H3
• InChIKey: MESDSIUAGAPRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(1-naphthylmethyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5544188
• LogD (pH = 7.4): 0.21840137
• Log P: 1.0222696
• Molar Refractivity: 139.3016 cm^3
• Polarizability: 52.771107 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.63
• LOG S: -2.71
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 5