N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 859567
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H18N2O3/c1-20(12-18(23)13-7-9-15(22)10-8-13)19(24)17-11-14-5-3-4-6-16(14)21(17)2/h3-11,22H,12H2,1-2H3
• InChIKey: BLVQRQRUXVGVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,1-dimethylindole-2-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,1-dimethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• LOG S: -2.36
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.63

JChem

• 摩尔折射率: 92.6731 cm^3
• 极化性: 35.905827 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.729206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4397972
• LogD (pH = 7.4): 2.27679
• Log P: 2.4423344