2-(3-acetyl-2-fluorophenyl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

• ChemBase编号: 742338
• 分子式: C15H15FN2O3S
• 平均质量: 322.3546032
• 单一同位素质量: 322.07874157
• SMILES: c1(c(c(C(=O)C)ccc1)F)C(N(Cc1nccs1)C)C(=O)O
• Canonical SMILES: CN(C(c1cccc(c1F)C(=O)C)C(=O)O)Cc1nccs1
• InChI: InChI=1S/C15H15FN2O3S/c1-9(19)10-4-3-5-11(13(10)16)14(15(20)21)18(2)8-12-17-6-7-22-12/h3-7,14H,8H2,1-2H3,(H,20,21)
• InChIKey: WXEUVLASJQRXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-2-fluorophenyl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (3-acetyl-2-fluorophenyl)[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• 别名: (3-acetyl-2-fluorophenyl)[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6786497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09437254
• LogD (pH = 7.4): -1.4768851
• Log P: 1.1771692
• 摩尔折射率: 80.1978 cm^3
• 极化性: 30.60647 Å^3
• 极化表面积: 70.5 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.87
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6