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

• ChemBase ID: 379730
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccc(c1)C)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C26H29N3O4S/c1-17-5-6-18(2)20(13-17)25(31)28-9-7-21-24(22(33-4)14-23(30)29(21)11-10-28)26(32)27(3)15-19-8-12-34-16-19/h5-6,8,12-14,16H,7,9-11,15H2,1-4H3
• InChIKey: WSFRPPYYEARVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3949842
• LogD (pH = 7.4): 2.394986
• Log P: 2.394986
• Molar Refractivity: 135.9288 cm^3
• Polarizability: 50.067604 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -5.1
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4