1-methyl-N-(oxolan-2-ylmethyl)-N-propyl-1H-indole-2-carboxamide

• ChemBase编号: 845503
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc2c(n1C)cccc2)CC1CCCO1
• InChI: InChI=1S/C18H24N2O2/c1-3-10-20(13-15-8-6-11-22-15)18(21)17-12-14-7-4-5-9-16(14)19(17)2/h4-5,7,9,12,15H,3,6,8,10-11,13H2,1-2H3
• InChIKey: QCGLNQAHGUBNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(oxolan-2-ylmethyl)-N-propyl-1H-indole-2-carboxamide
• IUPAC传统名: 1-methyl-N-(oxolan-2-ylmethyl)-N-propylindole-2-carboxamide
• 别名: 1-methyl-N-propyl-N-(tetrahydrofuran-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8115966
• LogD (pH = 7.4): 2.8115969
• Log P: 2.8115969
• 摩尔折射率: 88.3178 cm^3
• 极化性: 34.837154 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.64
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5