N-[2-(1H-indol-1-yl)ethyl]-N-methyloxane-4-carboxamide

• ChemBase编号: 643672
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1(ccc2c1cccc2)CCN(C(=O)C1CCOCC1)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)C1CCOCC1
• InChI: InChI=1S/C17H22N2O2/c1-18(17(20)15-7-12-21-13-8-15)10-11-19-9-6-14-4-2-3-5-16(14)19/h2-6,9,15H,7-8,10-13H2,1H3
• InChIKey: OEJQERSQUZWVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyloxane-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyloxane-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9622283
• LogD (pH = 7.4): 1.9622285
• Log P: 1.9622285
• 摩尔折射率: 83.0822 cm^3
• 极化性: 33.287918 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.9
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4