2-hydroxy-5-methoxy-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 578129
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(c2c(CNC(=O)c3c(ccc(c3)OC)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C23H23N3O3/c1-29-19-8-9-21(27)20(13-19)23(28)25-14-17-7-4-11-24-22(17)26-12-10-16-5-2-3-6-18(16)15-26/h2-9,11,13,27H,10,12,14-15H2,1H3,(H,25,28)
• InChIKey: MEZXJZOXTZULHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-hydroxy-5-methoxybenzamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-hydroxy-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.6223135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5475018
• LogD (pH = 7.4): 4.1630683
• Log P: 4.209989
• 摩尔折射率: 113.5972 cm^3
• 极化性: 42.263935 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.39
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5