5-ethanesulfonamido-1-methyl-N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 851068
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: n1(c(nc2c1c(C(=O)NCCN1CCOCC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc(C(=O)NCCN2CCOCC2)c2c(c1)nc(n2C)c1ccccc1
• InChI: InChI=1S/C23H29N5O4S/c1-3-33(30,31)26-18-15-19(23(29)24-9-10-28-11-13-32-14-12-28)21-20(16-18)25-22(27(21)2)17-7-5-4-6-8-17/h4-8,15-16,26H,3,9-14H2,1-2H3,(H,24,29)
• InChIKey: KNYCZVRBUFDNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-1-methyl-N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-3-methyl-N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(ethylsulfonyl)amino]-1-methyl-N-[2-(4-morpholinyl)ethyl]-2-phenyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.4689045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47007042
• LogD (pH = 7.4): 1.2094413
• Log P: 1.2645471
• 摩尔折射率: 137.5911 cm^3
• 极化性: 51.03036 Å^3
• 极化表面积: 105.56 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: 2
• Log P: 3.16
• LOG S: -3.56
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6