N-cyclopropyl-4-{methyl[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 700801
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(N(CCc1ncccc1)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(CCc1ccccn1)C)NC1CC1
• InChI: InChI=1S/C18H21N3O3S/c1-21(13-11-15-4-2-3-12-19-15)25(23,24)17-9-5-14(6-10-17)18(22)20-16-7-8-16/h2-6,9-10,12,16H,7-8,11,13H2,1H3,(H,20,22)
• InChIKey: UKOWZXRTQWTKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{methyl[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{methyl[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({methyl[2-(2-pyridinyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.090247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3479066
• LogD (pH = 7.4): 1.3912116
• Log P: 1.3917949
• 摩尔折射率: 95.8285 cm^3
• 极化性: 37.46465 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: 1.58
• LOG S: -1.87
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6