N-[(3-chlorophenyl)methyl]-2-(N-phenylmethanesulfonamido)propanamide

• ChemBase编号: 349057
• 分子式: C17H19ClN2O3S
• 平均质量: 366.86236
• 单一同位素质量: 366.08049116
• SMILES: S(=O)(=O)(N(C(C(=O)NCc1cc(Cl)ccc1)C)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)CNC(=O)C(N(S(=O)(=O)C)c1ccccc1)C
• InChI: InChI=1S/C17H19ClN2O3S/c1-13(17(21)19-12-14-7-6-8-15(18)11-14)20(24(2,22)23)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,19,21)
• InChIKey: GRRLCEIYLMTZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• 别名: N-(3-chlorobenzyl)-2-[(methylsulfonyl)(phenyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.235569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3620598
• LogD (pH = 7.4): 2.3620598
• Log P: 2.3620598
• 摩尔折射率: 94.3527 cm^3
• 极化性: 37.527542 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 3.26
• LOG S: -4.66
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5