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

• ChemBase编号: 865197
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(c2c(CNC(=O)c3c(c(ccc3)C)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cccc(c1O)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-16-6-4-10-20(21(16)27)23(28)25-14-18-9-5-12-24-22(18)26-13-11-17-7-2-3-8-19(17)15-26/h2-10,12,27H,11,13-15H2,1H3,(H,25,28)
• InChIKey: ODKLWFUXUCUHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methyl-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-3-methylbenzamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.567085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.21855
• LogD (pH = 7.4): 4.830847
• Log P: 4.881082
• 摩尔折射率: 112.1752 cm^3
• 极化性: 41.513874 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 4.34
• LOG S: -5.05
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4