2-[N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 674882
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(C(c1sccc1)C(=O)O)C
• Canonical SMILES: O=C(N(C(c1cccs1)C(=O)O)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H22N2O3S/c1-11-7-8-12(2)18-17(11)14(13(3)21-18)10-16(23)22(4)19(20(24)25)15-6-5-9-26-15/h5-9,19,21H,10H2,1-4H3,(H,24,25)
• InChIKey: VUQRVUZVNGCWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]-2-(thiophen-2-yl)acetic acid
• IUPAC传统名: [N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido](thiophen-2-yl)acetic acid
• 别名: {methyl[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}(2-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.3512335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.727113
• LogD (pH = 7.4): 0.9787556
• Log P: 3.903864
• 摩尔折射率: 102.6322 cm^3
• 极化性: 39.985188 Å^3
• 极化表面积: 73.4 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: 3.73
• LOG S: -5.09
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5