N-[(2-chlorophenyl)methyl]-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 686269
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(CC1)cccc2)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNC(=O)c1ccc([nH]c1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H22ClN3O2/c24-21-8-4-3-6-17(21)13-25-22(28)20-10-9-19(26-23(20)29)15-27-12-11-16-5-1-2-7-18(16)14-27/h1-10H,11-15H2,(H,25,28)(H,26,29)
• InChIKey: UAADKSROWSEJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1861769
• LogD (pH = 7.4): 2.725869
• Log P: 2.977627
• 摩尔折射率: 117.2677 cm^3
• 极化性: 43.964005 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.25
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5