N-cyclopropyl-N-(1H-indol-5-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 499584
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N(C(=O)C1OCCCC1)(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C1CCCCO1
• InChI: InChI=1S/C18H22N2O2/c21-18(17-3-1-2-10-22-17)20(15-5-6-15)12-13-4-7-16-14(11-13)8-9-19-16/h4,7-9,11,15,17,19H,1-3,5-6,10,12H2
• InChIKey: PUJSSMVFYVPKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)oxane-2-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408154
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5940642
• LogD (pH = 7.4): 2.5940642
• Log P: 2.5940642
• 摩尔折射率: 85.5103 cm^3
• 极化性: 34.394104 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 1.62
• LOG S: -2.76
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4