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

• ChemBase编号: 552070
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(NC(=O)C)cc1)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H28N4O4S/c1-17(30)27-19-7-5-18(6-8-19)16-28-10-9-21-24(25(32)26-15-20-4-3-13-34-20)22(33-2)14-23(31)29(21)12-11-28/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,32)(H,27,30)
• InChIKey: MIRMXAOCKNQTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetamidophenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-acetamidophenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[4-(acetylamino)benzyl]-9-methoxy-7-oxo-N-(2-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: 14.253129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67547375
• LogD (pH = 7.4): 0.8876967
• Log P: 1.1580212
• 摩尔折射率: 135.2677 cm^3
• 极化性: 50.110844 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -4.89
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6