3-(2,6-dimethoxypyridine-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 381593
• 分子式: C24H26N4O6S
• 平均质量: 498.55144
• 单一同位素质量: 498.15730557
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nc(cc1)OC)OC)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C24H26N4O6S/c1-32-18-12-20(29)28-10-9-27(24(31)16-4-5-19(33-2)26-23(16)34-3)8-6-17(28)21(18)22(30)25-13-15-7-11-35-14-15/h4-5,7,11-12,14H,6,8-10,13H2,1-3H3,(H,25,30)
• InChIKey: UZSFOVHDYSUEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridine-3-carbonyl)-9-methoxy-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: 3-(2,6-dimethoxypyridine-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-9-methoxy-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: 14.473225
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8003633
• LogD (pH = 7.4): 0.80036706
• Log P: 0.8003671
• 摩尔折射率: 132.3462 cm^3
• 极化性: 48.948612 Å^3
• 极化表面积: 110.3 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.47
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 4