5-benzenesulfonamido-1-ethyl-2-methyl-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 335818
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCOc3cnccc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C24H25N5O4S/c1-3-29-17(2)27-22-15-18(28-34(31,32)20-9-5-4-6-10-20)14-21(23(22)29)24(30)26-12-13-33-19-8-7-11-25-16-19/h4-11,14-16,28H,3,12-13H2,1-2H3,(H,26,30)
• InChIKey: SMNOXOMJHLDYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzenesulfonamido-1-ethyl-2-methyl-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzenesulfonamido-3-ethyl-2-methyl-N-[2-(pyridin-3-yloxy)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-N-[2-(3-pyridinyloxy)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.578308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3160231
• LogD (pH = 7.4): 1.735564
• Log P: 1.8136286
• 摩尔折射率: 128.2571 cm^3
• 极化性: 50.765686 Å^3
• 极化表面积: 115.21 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: 3.56
• LOG S: -5.07
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7