N-ethyl-3-(1H-indol-3-yl)-N-(oxan-4-yl)propanamide

• ChemBase编号: 584102
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)N(C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)CCc1c[nH]c2c1cccc2)C1CCOCC1
• InChI: InChI=1S/C18H24N2O2/c1-2-20(15-9-11-22-12-10-15)18(21)8-7-14-13-19-17-6-4-3-5-16(14)17/h3-6,13,15,19H,2,7-12H2,1H3
• InChIKey: DCICIEKLVRDZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(1H-indol-3-yl)-N-(oxan-4-yl)propanamide
• IUPAC传统名: N-ethyl-3-(1H-indol-3-yl)-N-(oxan-4-yl)propanamide
• 别名: N-ethyl-3-(1H-indol-3-yl)-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1127279
• LogD (pH = 7.4): 2.1127284
• Log P: 2.1127284
• 摩尔折射率: 87.8928 cm^3
• 极化性: 35.132217 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 1.45
• LOG S: -2.63
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5