2-(2-chloro-6-fluorophenyl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 562358
• 分子式: C15H16ClFN2O2S
• 平均质量: 342.8161432
• 单一同位素质量: 342.06050466
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)c(F)cccc1Cl
• Canonical SMILES: OC(=O)C(c1c(F)cccc1Cl)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H16ClFN2O2S/c1-9-12(22-8-18-9)6-7-19(2)14(15(20)21)13-10(16)4-3-5-11(13)17/h3-5,8,14H,6-7H2,1-2H3,(H,20,21)
• InChIKey: DTFDVLSHEFPGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2-chloro-6-fluorophenyl)({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• 别名: (2-chloro-6-fluorophenyl){methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4079704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2696288
• LogD (pH = 7.4): 0.2863025
• Log P: 1.3114244
• 摩尔折射率: 84.5138 cm^3
• 极化性: 32.278835 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: 2.82
• LOG S: -6.18
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6