9-methoxy-3-[2-(3-methoxyphenyl)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: 330751
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(OC)ccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H27N3O5S/c1-32-19-5-3-4-17(12-19)13-22(29)27-8-6-20-24(25(31)26-15-18-7-11-34-16-18)21(33-2)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: LRVIBAUIUWFCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[2-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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: 14.855611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9669604
• LogD (pH = 7.4): 0.96696115
• Log P: 0.96696115
• 摩尔折射率: 131.4643 cm^3
• 极化性: 49.293724 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 3.31
• LOG S: -4.89
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5