N-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 723366
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(NCc1nc(c(s1)C)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1sc(c(n1)C)C)N1CCCC1
• InChI: InChI=1S/C17H21N3O3S2/c1-12-13(2)24-16(19-12)11-18-25(22,23)15-7-5-6-14(10-15)17(21)20-8-3-4-9-20/h5-7,10,18H,3-4,8-9,11H2,1-2H3
• InChIKey: LKBZMGZQXRXVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.859492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7398133
• LogD (pH = 7.4): 1.7390655
• Log P: 1.7404059
• 摩尔折射率: 98.3212 cm^3
• 极化性: 37.868706 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.65
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4