N-[3-(furan-2-yl)propyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

• ChemBase编号: 333895
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCCCc1occc1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCCCc1ccco1)c(n2C)C
• InChI: InChI=1S/C18H20N2O3/c1-12-17(15-11-13(21)7-8-16(15)20(12)2)18(22)19-9-3-5-14-6-4-10-23-14/h4,6-8,10-11,21H,3,5,9H2,1-2H3,(H,19,22)
• InChIKey: YTCLACJOMVDZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-5-hydroxy-1,2-dimethylindole-3-carboxamide
• 别名: N-[3-(2-furyl)propyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499705
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.627995
• LogD (pH = 7.4): 2.6246216
• Log P: 2.6280384
• 摩尔折射率: 89.6604 cm^3
• 极化性: 34.475605 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.19
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5