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

• ChemBase编号: 397287
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC(Cc3ncccc3)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C25H27N5O3S/c1-4-30-18(3)28-23-16-20(29-34(32,33)21-11-6-5-7-12-21)15-22(24(23)30)25(31)27-17(2)14-19-10-8-9-13-26-19/h5-13,15-17,29H,4,14H2,1-3H3,(H,27,31)
• InChIKey: FTBCJAUVRMRBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.577911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1583555
• LogD (pH = 7.4): 2.5514824
• Log P: 2.6302004
• 摩尔折射率: 130.9135 cm^3
• 极化性: 51.919712 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: 3.47
• LOG S: -5.34
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6