N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylpyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 433655
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(CCC2)C)ccc1)N(CCn1cncc1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cccc(c1)S(=O)(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-15-5-4-9-22(15)18(23)16-6-3-7-17(13-16)26(24,25)20(2)11-12-21-10-8-19-14-21/h3,6-8,10,13-15H,4-5,9,11-12H2,1-2H3
• InChIKey: ZKCDJFLJUNPKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylpyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N-methyl-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-[(2-methylpyrrolidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52223384
• LogD (pH = 7.4): 0.986575
• Log P: 1.0539205
• 摩尔折射率: 100.7814 cm^3
• 极化性: 38.87728 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.81
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5