2-{[(3-chlorophenyl)methyl](methyl)amino}-2-(4-methanesulfonylphenyl)acetic acid

• ChemBase编号: 495071
• 分子式: C17H18ClNO4S
• 平均质量: 367.84712
• 单一同位素质量: 367.06450674
• SMILES: S(=O)(=O)(c1ccc(C(N(Cc2cc(Cl)ccc2)C)C(=O)O)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)S(=O)(=O)C)C(=O)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClNO4S/c1-19(11-12-4-3-5-14(18)10-12)16(17(20)21)13-6-8-15(9-7-13)24(2,22)23/h3-10,16H,11H2,1-2H3,(H,20,21)
• InChIKey: OGLDUOVFVNKNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-chlorophenyl)methyl](methyl)amino}-2-(4-methanesulfonylphenyl)acetic acid
• IUPAC传统名: {[(3-chlorophenyl)methyl](methyl)amino}(4-methanesulfonylphenyl)acetic acid
• 别名: [(3-chlorobenzyl)(methyl)amino][4-(methylsulfonyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8246315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08780339
• LogD (pH = 7.4): -0.27177173
• Log P: 0.0964937
• 摩尔折射率: 93.8516 cm^3
• 极化性: 37.193382 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.37
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6