3-(1-benzofuran-2-ylmethyl)-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编号: 524875
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc3c(c1)cccc3)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26N4O4S/c1-27(13-18-15-34-16-26-18)25(31)24-20-7-8-28(9-10-29(20)23(30)12-22(24)32-2)14-19-11-17-5-3-4-6-21(17)33-19/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3
• InChIKey: UNKXWVWHCSMBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzofuran-2-ylmethyl)-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传统名: 3-(1-benzofuran-2-ylmethyl)-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
• 别名: 3-(1-benzofuran-2-ylmethyl)-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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9698579
• LogD (pH = 7.4): 0.67944175
• Log P: 1.0504947
• 摩尔折射率: 131.8163 cm^3
• 极化性: 50.55509 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.71
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5