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

• ChemBase ID: 319017
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(cc(cc1)C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C25H30N4O3S/c1-17-5-6-19(18(2)11-17)13-28-8-7-21-24(22(32-4)12-23(30)29(21)10-9-28)25(31)27(3)14-20-15-33-16-26-20/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
• InChIKey: GTPIVOYJJGWQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2907297
• LogD (pH = 7.4): 1.4429458
• Log P: 1.9982129
• Molar Refractivity: 133.1801 cm^3
• Polarizability: 49.708878 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.5
• LOG S: -3.34
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5