N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-1H-indole-6-carboxamide

• ChemBase编号: 721567
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12n(ccc2ccc(C(=O)N(CCC(c2ccccc2)O)C)c1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)cc2)CCC(c1ccccc1)O
• InChI: InChI=1S/C20H22N2O2/c1-21-12-10-15-8-9-17(14-18(15)21)20(24)22(2)13-11-19(23)16-6-4-3-5-7-16/h3-10,12,14,19,23H,11,13H2,1-2H3
• InChIKey: XYLRCGIBSHFKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-1H-indole-6-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethylindole-6-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7477741
• LogD (pH = 7.4): 2.7477741
• Log P: 2.7477741
• 摩尔折射率: 96.3535 cm^3
• 极化性: 37.731033 Å^3
• 极化表面积: 45.47 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: 1
• Log P: 2.08
• LOG S: -3.33
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5