2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 644436
• 分子式: C13H16N2O2S2
• 平均质量: 296.40834
• 单一同位素质量: 296.06531976
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)cscc1
• Canonical SMILES: CN(C(c1cscc1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C13H16N2O2S2/c1-9-11(19-8-14-9)3-5-15(2)12(13(16)17)10-4-6-18-7-10/h4,6-8,12H,3,5H2,1-2H3,(H,16,17)
• InChIKey: MZMSMDVRMBZGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}(thiophen-3-yl)acetic acid
• 别名: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}(3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0859771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40922484
• LogD (pH = 7.4): -0.41194236
• Log P: -0.40858725
• 摩尔折射率: 76.5984 cm^3
• 极化性: 29.32847 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.39
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6