N-cyclopropyl-4-{[2-(3-methylphenyl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 766361
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC2)cc1)NCCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CCNS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C19H22N2O3S/c1-14-3-2-4-15(13-14)11-12-20-25(23,24)18-9-5-16(6-10-18)19(22)21-17-7-8-17/h2-6,9-10,13,17,20H,7-8,11-12H2,1H3,(H,21,22)
• InChIKey: APCGEGCPGONFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-(3-methylphenyl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[2-(3-methylphenyl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[2-(3-methylphenyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.45
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.8693738
• LogD (pH = 7.4): 2.8681664
• Log P: 2.8693893
• 摩尔折射率: 98.7077 cm^3
• 极化性: 38.271732 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.897062
• 质子受体: 3