(2R)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 218491
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)N[C@@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O)OC
• InChI: InChI=1S/C19H18N2O6/c1-26-14-7-8-15(27-2)17-12(14)9-13(20-17)18(23)21-16(19(24)25)10-3-5-11(22)6-4-10/h3-9,16,20,22H,1-2H3,(H,21,23)(H,24,25)/t16-/m1/s1
• InChIKey: ZJYIPRGQCKJXFI-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (R)-[(4,7-dimethoxy-1H-indol-2-yl)formamido](4-hydroxyphenyl)acetic acid

登记号

• PubChem SID: 164274401
• PubChem CID: 16408453

理论计算性质

• Acid pKa: 3.1523554
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.46013612
• LogD (pH = 7.4): -1.5951561
• Log P: 1.8618301
• 摩尔折射率: 96.3469 cm^3
• 极化性: 37.83059 Å^3
• 极化表面积: 120.88 Å^2
• 可自由旋转的化学键: 6
• 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