2-{[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 461031
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(C(N(Cc2cscc2)CCN(C)C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccsc1)CCN(C)C)C(=O)O)C
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-6-17(24-4)16(11-14)18(19(22)23)21(9-8-20(2)3)12-15-7-10-25-13-15/h5-7,10-11,13,18H,8-9,12H2,1-4H3,(H,22,23)
• InChIKey: GFZHVUSITKQZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: {[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}(2-methoxy-5-methylphenyl)acetic acid
• 别名: [[2-(dimethylamino)ethyl](3-thienylmethyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.6933775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7090941
• LogD (pH = 7.4): 0.75379705
• Log P: 0.75692374
• 摩尔折射率: 101.6725 cm^3
• 极化性: 39.302246 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9