2-methanesulfonamido-N-{1-[(4-methylphenyl)methyl]cyclopropyl}propanamide

• ChemBase编号: 763647
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S(=O)(=O)(NC(C(=O)NC1(CC1)Cc1ccc(cc1)C)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H22N2O3S/c1-11-4-6-13(7-5-11)10-15(8-9-15)16-14(18)12(2)17-21(3,19)20/h4-7,12,17H,8-10H2,1-3H3,(H,16,18)
• InChIKey: NQEHWJIMYTVRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-{1-[(4-methylphenyl)methyl]cyclopropyl}propanamide
• IUPAC传统名: 2-methanesulfonamido-N-{1-[(4-methylphenyl)methyl]cyclopropyl}propanamide
• 别名: N~1~-[1-(4-methylbenzyl)cyclopropyl]-N~2~-(methylsulfonyl)alaninamide

理论计算性质

JChem

• Acid pKa: 10.313923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0677906
• LogD (pH = 7.4): 1.0673277
• Log P: 1.0677965
• 摩尔折射率: 81.7706 cm^3
• 极化性: 32.631866 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.47
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5