N-cyclopropyl-4-{methyl[(3-methylpyridin-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 709948
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(N(Cc1c(cncc1)C)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1ccncc1C)C)NC1CC1
• InChI: InChI=1S/C18H21N3O3S/c1-13-11-19-10-9-15(13)12-21(2)25(23,24)17-7-3-14(4-8-17)18(22)20-16-5-6-16/h3-4,7-11,16H,5-6,12H2,1-2H3,(H,20,22)
• InChIKey: CNIOOBVYMZETLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{methyl[(3-methylpyridin-4-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{methyl[(3-methylpyridin-4-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({methyl[(3-methyl-4-pyridinyl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.088561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3116468
• LogD (pH = 7.4): 1.58139
• Log P: 1.5867317
• 摩尔折射率: 96.6925 cm^3
• 极化性: 37.38714 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 1.66
• LOG S: -1.94
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5