2-(4-fluoro-3-methylphenyl)-2-[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetic acid

• ChemBase编号: 361833
• 分子式: C16H19FN2O3S
• 平均质量: 338.3970632
• 单一同位素质量: 338.1100417
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1nccs1
• InChI: InChI=1S/C16H19FN2O3S/c1-11-9-12(3-4-13(11)17)15(16(20)21)19(6-7-22-2)10-14-18-5-8-23-14/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,20,21)
• InChIKey: WWBPVJIRUOTKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetic acid
• 别名: (4-fluoro-3-methylphenyl)[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1637073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0995255
• LogD (pH = 7.4): -0.3594694
• Log P: 1.34498
• 摩尔折射率: 85.8797 cm^3
• 极化性: 32.986763 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.76
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8