4-(4-hydroxyphenyl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase编号: 719997
• 分子式: C24H20N2O2
• 平均质量: 368.4278
• 单一同位素质量: 368.15247789
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1ccc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H20N2O2/c1-26(16-21-4-2-3-20-15-25-14-13-23(20)21)24(28)19-7-5-17(6-8-19)18-9-11-22(27)12-10-18/h2-15,27H,16H2,1H3
• InChIKey: RHQNSUGFHPPTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxyphenyl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-(4-hydroxyphenyl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• 别名: 4'-hydroxy-N-(5-isoquinolinylmethyl)-N-methyl-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 9.834558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.001597
• LogD (pH = 7.4): 4.1079726
• Log P: 4.1111755
• 摩尔折射率: 110.9528 cm^3
• 极化性: 44.708313 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.71
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4