N-[1-(4-hydroxyphenyl)propyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase编号: 682087
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c12ccn(c2cccc1C(=O)NC(c1ccc(cc1)O)CC)C
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C19H20N2O2/c1-3-17(13-7-9-14(22)10-8-13)20-19(23)16-5-4-6-18-15(16)11-12-21(18)2/h4-12,17,22H,3H2,1-2H3,(H,20,23)
• InChIKey: ZOZWOSYNXMEVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)propyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)propyl]-1-methylindole-4-carboxamide
• 别名: N-[1-(4-hydroxyphenyl)propyl]-1-methyl-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.485465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7299607
• LogD (pH = 7.4): 3.7264736
• Log P: 3.7300055
• 摩尔折射率: 91.5526 cm^3
• 极化性: 35.872757 Å^3
• 极化表面积: 54.26 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: 2
• Log P: 3.41
• LOG S: -3.78
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4