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

• ChemBase编号: 759417
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NCc2cccc(c2)F)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C28H32FN3O4/c1-20-6-8-24(9-7-20)36-19-25-27(28(34)30-18-22-4-3-5-23(29)17-22)26(33)16-21(2)32(25)11-10-31-12-14-35-15-13-31/h3-9,16-17H,10-15,18-19H2,1-2H3,(H,30,34)
• InChIKey: RRQRVDLZWOIJPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.963599
• LogD (pH = 7.4): 3.518325
• Log P: 3.5329037
• 摩尔折射率: 140.1099 cm^3
• 极化性: 52.34461 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.76
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9