(2R)-2-phenyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]acetic acid

• ChemBase编号: 212150
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: n1(c(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc2c1c(c(c(c2)OC)OC)OC)C
• Canonical SMILES: COc1cc2cc(n(c2c(c1OC)OC)C)C(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O6/c1-23-14(20(24)22-16(21(25)26)12-8-6-5-7-9-12)10-13-11-15(27-2)18(28-3)19(29-4)17(13)23/h5-11,16H,1-4H3,(H,22,24)(H,25,26)/t16-/m1/s1
• InChIKey: CLUZASPYXRNKIN-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-phenyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]acetic acid
• IUPAC传统名: (R)-phenyl[(5,6,7-trimethoxy-1-methylindol-2-yl)formamido]acetic acid

登记号

• PubChem SID: 164268060
• PubChem CID: 7070017

理论计算性质

• Acid pKa: 3.1813152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06342999
• LogD (pH = 7.4): -1.2172725
• Log P: 2.2314003
• 摩尔折射率: 105.7259 cm^3
• 极化性: 41.49332 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7
• 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