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

• ChemBase编号: 660348
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(nc(cs1)C)C(N(Cc1c(OCC(=O)O)cccc1)C)C
• Canonical SMILES: OC(=O)COc1ccccc1CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C16H20N2O3S/c1-11-10-22-16(17-11)12(2)18(3)8-13-6-4-5-7-14(13)21-9-15(19)20/h4-7,10,12H,8-9H2,1-3H3,(H,19,20)
• InChIKey: OAIFBLYMKNBLOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.89025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10962362
• LogD (pH = 7.4): -0.6924888
• Log P: -0.113518395
• 摩尔折射率: 85.3819 cm^3
• 极化性: 33.23641 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.25
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7