N-(cyclopropylmethyl)-3-{methyl[(2-methylpyridin-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 465296
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(N(Cc1cc(ncc1)C)C)c1cc(C(=O)NCC2CC2)ccc1
• Canonical SMILES: Cc1nccc(c1)CN(S(=O)(=O)c1cccc(c1)C(=O)NCC1CC1)C
• InChI: InChI=1S/C19H23N3O3S/c1-14-10-16(8-9-20-14)13-22(2)26(24,25)18-5-3-4-17(11-18)19(23)21-12-15-6-7-15/h3-5,8-11,15H,6-7,12-13H2,1-2H3,(H,21,23)
• InChIKey: GJVLKLBZZRVMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-{methyl[(2-methylpyridin-4-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-{methyl[(2-methylpyridin-4-yl)methyl]sulfamoyl}benzamide
• 别名: N-(cyclopropylmethyl)-3-({methyl[(2-methylpyridin-4-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.0079775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192789
• LogD (pH = 7.4): 1.5110205
• Log P: 1.5196933
• 摩尔折射率: 100.9736 cm^3
• 极化性: 39.22327 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.45
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6