N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 344047
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(NCc1c(cc(nc1)C)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: Cc1ncc(c(c1)C)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H23N3O3S/c1-14-10-15(2)20-12-17(14)13-21-26(24,25)18-7-5-6-16(11-18)19(23)22-8-3-4-9-22/h5-7,10-12,21H,3-4,8-9,13H2,1-2H3
• InChIKey: ZDEALNIPZVOOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.867074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8674027
• LogD (pH = 7.4): 1.6234978
• Log P: 1.6583349
• 摩尔折射率: 101.6138 cm^3
• 极化性: 39.146954 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: 1.23
• LOG S: -1.67
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4