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

• ChemBase编号: 439506
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(OCO2)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O5S/c1-26(14-21-25-6-10-34-21)24(30)23-17-5-7-27(8-9-28(17)22(29)12-20(23)31-2)13-16-3-4-18-19(11-16)33-15-32-18/h3-4,6,10-12H,5,7-9,13-15H2,1-2H3
• InChIKey: SPGTWBLRNVGHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8532946
• LogD (pH = 7.4): 0.460345
• Log P: 0.58629817
• 摩尔折射率: 128.7138 cm^3
• 极化性: 48.70455 Å^3
• 极化表面积: 84.44 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: 7
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.56
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5