N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide

• ChemBase编号: 443538
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H20N2O3/c1-23-17-12-14(6-7-16(17)21)18(22)19-9-11-20-10-8-13-4-2-3-5-15(13)20/h2-7,12,21H,8-11H2,1H3,(H,19,22)
• InChIKey: FGDRDKUPYGCJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.96119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.528509
• LogD (pH = 7.4): 2.524204
• Log P: 2.5359788
• 摩尔折射率: 90.3044 cm^3
• 极化性: 33.578274 Å^3
• 极化表面积: 61.8 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: 1.87
• LOG S: -3.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5