2,6-dihydroxy-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 568696
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(c2c(CNC(=O)c3c(O)cccc3O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(O)cccc1O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H21N3O3/c26-18-8-3-9-19(27)20(18)22(28)24-13-16-7-4-11-23-21(16)25-12-10-15-5-1-2-6-17(15)14-25/h1-9,11,26-27H,10,12-14H2,(H,24,28)
• InChIKey: LEDLDHDBJVITNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-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}-2,6-dihydroxybenzamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,6-dihydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.043153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.050687
• LogD (pH = 7.4): 4.602258
• Log P: 4.714095
• 摩尔折射率: 109.1149 cm^3
• 极化性: 40.35469 Å^3
• 极化表面积: 85.69 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: 3
• Log P: 4.24
• LOG S: -4.98
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4