N-[(3-hydroxyphenyl)methyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 856808
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c1(C(=O)N(Cc2cc(O)ccc2)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1c[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H16N2O3/c1-20(11-12-5-4-6-13(21)9-12)18(23)16-10-19-17(22)15-8-3-2-7-14(15)16/h2-10,21H,11H2,1H3,(H,19,22)
• InChIKey: HWYZNWVMDJWDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxyphenyl)methyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3-hydroxyphenyl)methyl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(3-hydroxybenzyl)-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.1
• LOG S: -1.81
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.8765811
• LogD (pH = 7.4): 1.8724552
• Log P: 1.8766342
• 摩尔折射率: 87.6441 cm^3
• 极化性: 32.867294 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.411738
• 质子受体: 3
• 质子供体: 2