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

• ChemBase编号: 701285
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C)C
• InChI: InChI=1S/C24H33N3O4/c1-17(2)25-24(29)23-21(16-31-20-7-5-18(3)6-8-20)27(19(4)15-22(23)28)10-9-26-11-13-30-14-12-26/h5-8,15,17H,9-14,16H2,1-4H3,(H,25,29)
• InChIKey: HTADNDDTBMUPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: N-isopropyl-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: 15.158103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8698068
• LogD (pH = 7.4): 2.4245331
• Log P: 2.4391117
• 摩尔折射率: 124.4483 cm^3
• 极化性: 46.774223 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7