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

• ChemBase编号: 857279
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-26-15-18-10-6-5-9-17(18)13-19(26)14-24-22(27)20-11-12-21(25-23(20)28)16-7-3-2-4-8-16/h2-12,19H,13-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: CHBSYTNRPNEMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.11175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.004584053
• LogD (pH = 7.4): 1.6954334
• Log P: 2.1615162
• 摩尔折射率: 112.1331 cm^3
• 极化性: 42.257103 Å^3
• 极化表面积: 61.44 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: 2.34
• LOG S: -3.92
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4