2-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 553201
• 分子式: C24H32FN3O4
• 平均质量: 445.5269832
• 单一同位素质量: 445.23768474
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C
• InChI: InChI=1S/C24H32FN3O4/c1-18-15-22(29)23(24(30)26-7-12-31-2)21(17-19-5-3-6-20(25)16-19)28(18)9-4-8-27-10-13-32-14-11-27/h3,5-6,15-16H,4,7-14,17H2,1-2H3,(H,26,30)
• InChIKey: GYNRIWVXNIRLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58952117
• LogD (pH = 7.4): 1.6194425
• Log P: 1.6770781
• 摩尔折射率: 125.1804 cm^3
• 极化性: 46.548313 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: 1.15
• LOG S: -2.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9