N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 371627
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCOCC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCOCC1)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C22H28N4O3/c1-25-8-2-3-17-13-16(4-7-20(17)25)14-23-21(27)19-6-5-18(24-22(19)28)15-26-9-11-29-12-10-26/h4-7,13H,2-3,8-12,14-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: WUOZJGGHKMRWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-6-(morpholin-4-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6-(4-morpholinylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4300744
• LogD (pH = 7.4): 0.9710933
• Log P: 0.9832214
• 摩尔折射率: 115.9544 cm^3
• 极化性: 42.8234 Å^3
• 极化表面积: 73.91 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: 1.27
• LOG S: -3.47
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5