5-methanesulfonamido-N-[2-(morpholin-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 643269
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H29N5O4S/c1-33(30,31)26-19-15-20(23(29)24-8-10-27-11-13-32-14-12-27)22-21(16-19)25-17-28(22)9-7-18-5-3-2-4-6-18/h2-6,15-17,26H,7-14H2,1H3,(H,24,29)
• InChIKey: PYHZGZHEYCJZMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.203077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18302988
• LogD (pH = 7.4): 0.65881866
• Log P: 0.743914
• 摩尔折射率: 126.9847 cm^3
• 极化性: 50.290585 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.1
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8