(2R)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid

• ChemBase编号: 213562
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c1-21-15-9-8-14(25-2)10-13(15)11-16(21)18(22)20-17(19(23)24)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1
• InChIKey: APRQGWNHKABZEG-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid
• IUPAC传统名: (R)-[(5-methoxy-1-methylindol-2-yl)formamido](phenyl)acetic acid

登记号

• PubChem SID: 164269472
• PubChem CID: 7070149

理论计算性质

• Acid pKa: 3.6183615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66909933
• LogD (pH = 7.4): -0.7898014
• Log P: 2.546743
• 摩尔折射率: 92.7995 cm^3
• 极化性: 36.429146 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds