N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylisoquinoline-5-carboxamide

• ChemBase编号: 323773
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: C(=O)(c1c2c(cncc2)ccc1)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H16N2O3/c1-21(12-18(23)13-5-7-15(22)8-6-13)19(24)17-4-2-3-14-11-20-10-9-16(14)17/h2-11,22H,12H2,1H3
• InChIKey: SVFMDWTZTGVHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylisoquinoline-5-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylisoquinoline-5-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylisoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7293105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9540796
• LogD (pH = 7.4): 1.805962
• Log P: 1.9716996
• 摩尔折射率: 91.1057 cm^3
• 极化性: 35.54742 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.16
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4