5-benzenesulfonamido-1-ethyl-2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 391073
• 分子式: C23H25N5O3S2
• 平均质量: 483.6063
• 单一同位素质量: 483.13988169
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC(c3nc(cs3)C)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C23H25N5O3S2/c1-5-28-16(4)26-20-12-17(27-33(30,31)18-9-7-6-8-10-18)11-19(21(20)28)22(29)25-15(3)23-24-14(2)13-32-23/h6-13,15,27H,5H2,1-4H3,(H,25,29)
• InChIKey: HSRJZWMQVOWSHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.577246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.119601
• LogD (pH = 7.4): 2.4669657
• Log P: 2.546819
• 摩尔折射率: 128.0952 cm^3
• 极化性: 50.527153 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: 3.91
• LOG S: -5.85
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5