3-(azetidine-1-carbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 739906
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCc1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)c2cccc(c2)C(=O)N2CCC2)cc(n1)C
• InChI: InChI=1S/C18H21N3O3S/c1-13-9-15(10-14(2)20-13)12-19-25(23,24)17-6-3-5-16(11-17)18(22)21-7-4-8-21/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3
• InChIKey: YMYYKXYFGSUMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.867317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19869688
• LogD (pH = 7.4): 0.71127695
• Log P: 0.7589209
• 摩尔折射率: 96.5195 cm^3
• 极化性: 37.311966 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: 0.67
• LOG S: -1.09
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4