N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 425012
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2ncccc2C)C2CC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H23N3O3S/c1-11-5-4-8-21-17(11)18(14-6-7-14)22-19(23)15-9-12(2)13(3)16(10-15)26(20,24)25/h4-5,8-10,14,18H,6-7H2,1-3H3,(H,22,23)(H2,20,24,25)
• InChIKey: KYYPJIOSFWYCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.177875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7282786
• LogD (pH = 7.4): 2.773404
• Log P: 2.7746632
• 摩尔折射率: 100.9354 cm^3
• 极化性: 39.075153 Å^3
• 极化表面积: 102.15 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: 2
• Log P: 2.33
• LOG S: -2.61
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5