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

• ChemBase编号: 789243
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: n1c(c(sc1)CCN(C(C(=O)O)c1ccccc1)C)C
• Canonical SMILES: CN(C(c1ccccc1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C15H18N2O2S/c1-11-13(20-10-16-11)8-9-17(2)14(15(18)19)12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)
• InChIKey: SPRWDIMLCCQVGF-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-phenylacetic acid
• IUPAC传统名: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}(phenyl)acetic acid
• 别名: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}(phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2738805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18988545
• LogD (pH = 7.4): -0.19082734
• Log P: -0.18924938
• 摩尔折射率: 79.4926 cm^3
• 极化性: 30.622322 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: 2.62
• LOG S: -5.62
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6