3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 226347
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(C(C1C(=O)O)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1C(C1(C)C)C(=O)O)c[nH]2
• InChI: InChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(22)23)16(21)19-7-6-10-9-20-13-5-4-11(24-3)8-12(10)13/h4-5,8-9,14-15,20H,6-7H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: VGRXAXNXPMMNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164282257
• PubChem CID: 71692290

理论计算性质

• Acid pKa: 4.4174128
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6216792
• LogD (pH = 7.4): -1.1372994
• Log P: 1.7372197
• 摩尔折射率: 88.9427 cm^3
• 极化性: 35.609974 Å^3
• 极化表面积: 91.42 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