(2S)-2-(2,3-difluorophenyl)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]acetic acid

• ChemBase编号: 750996
• 分子式: C19H15F2NO5
• 平均质量: 375.3229064
• 单一同位素质量: 375.09182903
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@@H](c1c(c(F)ccc1)F)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@@H](c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C19H15F2NO5/c1-9-11-7-6-10(26-2)8-14(11)27-17(9)18(23)22-16(19(24)25)12-4-3-5-13(20)15(12)21/h3-8,16H,1-2H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: APHWVRSSIAZGHB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2,3-difluorophenyl)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]acetic acid
• IUPAC传统名: (S)-(2,3-difluorophenyl)[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]acetic acid
• 别名: (2S)-(2,3-difluorophenyl){[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8105402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4902368
• LogD (pH = 7.4): -0.07525728
• Log P: 3.1822534
• 摩尔折射率: 91.1314 cm^3
• 极化性: 35.070515 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.16
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5