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

• ChemBase编号: 448707
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C)C
• InChI: InChI=1S/C25H35N3O4/c1-18(2)16-26-25(30)24-22(17-32-21-7-5-19(3)6-8-21)28(20(4)15-23(24)29)10-9-27-11-13-31-14-12-27/h5-8,15,18H,9-14,16-17H2,1-4H3,(H,26,30)
• InChIKey: GDYOLOHGIYDQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-N-(2-methylpropyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(4-methylphenoxymethyl)-N-(2-methylpropyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: N-isobutyl-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: 15.282195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3407269
• LogD (pH = 7.4): 2.8954532
• Log P: 2.9100318
• 摩尔折射率: 129.0251 cm^3
• 极化性: 48.61452 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: 2.15
• LOG S: -3.43
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8