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

• ChemBase编号: 392431
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(ccc1)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C25H27N3O4S/c1-17-4-3-5-18(12-17)13-22(29)27-8-6-20-24(25(31)26-15-19-7-11-33-16-19)21(32-2)14-23(30)28(20)10-9-27/h3-5,7,11-12,14,16H,6,8-10,13,15H2,1-2H3,(H,26,31)
• InChIKey: ZBGLQTBRSPQDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(3-methylphenyl)acetyl]-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.891934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.638053
• LogD (pH = 7.4): 1.6380538
• Log P: 1.6380538
• 摩尔折射率: 130.0423 cm^3
• 极化性: 48.51774 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.6
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5