2-[4-(ethylsulfanyl)phenyl]-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

• ChemBase编号: 645670
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N(C(C(=O)O)c1ccc(SCC)cc1)(Cc1c(cncc1)C)C
• Canonical SMILES: CCSc1ccc(cc1)C(N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C18H22N2O2S/c1-4-23-16-7-5-14(6-8-16)17(18(21)22)20(3)12-15-9-10-19-11-13(15)2/h5-11,17H,4,12H2,1-3H3,(H,21,22)
• InChIKey: OVYTZPVMIWQHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethylsulfanyl)phenyl]-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid
• IUPAC传统名: [4-(ethylsulfanyl)phenyl]({methyl[(3-methylpyridin-4-yl)methyl]amino})acetic acid
• 别名: [4-(ethylthio)phenyl]{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2984742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7234729
• LogD (pH = 7.4): 0.76491797
• Log P: 0.7723219
• 摩尔折射率: 95.4842 cm^3
• 极化性: 36.9093 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7