1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 651476
• 分子式: C24H32ClN3O4
• 平均质量: 461.98158
• 单一同位素质量: 461.2081342
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C24H32ClN3O4/c1-18-16-22(29)23(24(30)26-9-5-10-27-12-14-32-15-13-27)21(17-31-2)28(18)11-8-19-6-3-4-7-20(19)25/h3-4,6-7,16H,5,8-15,17H2,1-2H3,(H,26,30)
• InChIKey: QUQMYVFAOTWUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.77403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2425103
• LogD (pH = 7.4): 2.1023276
• Log P: 2.1384208
• 摩尔折射率: 129.7688 cm^3
• 极化性: 48.67218 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.11
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9