3-(4-fluorophenyl)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanoic acid

• ChemBase编号: 560330
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN2O4/c1-23-17-8-7-15(27-2)10-13(17)11-18(23)19(24)22-16(20(25)26)9-12-3-5-14(21)6-4-12/h3-8,10-11,16H,9H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: UIDWKBUJDLYTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanoic acid
• IUPAC传统名: 3-(4-fluorophenyl)-2-[(5-methoxy-1-methylindol-2-yl)formamido]propanoic acid
• 别名: 4-fluoro-N-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]phenylalanine

理论计算性质

JChem

• Acid pKa: 3.7043402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1834902
• LogD (pH = 7.4): -0.32561454
• Log P: 2.978106
• 摩尔折射率: 97.7709 cm^3
• 极化性: 37.952168 Å^3
• 极化表面积: 80.56 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: 2
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6