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

• ChemBase编号: 780239
• 分子式: C28H39N3O5
• 平均质量: 497.62636
• 单一同位素质量: 497.28897136
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: Cc1ccc(cc1)OCc1n(CCN2CCOCC2)c(C)cc(=O)c1C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H39N3O5/c1-20-5-7-23(8-6-20)35-19-24-26(27(33)29-22-9-14-36-28(3,4)18-22)25(32)17-21(2)31(24)11-10-30-12-15-34-16-13-30/h5-8,17,22H,9-16,18-19H2,1-4H3,(H,29,33)
• InChIKey: IOOAKSCESICAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-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: 15.122918
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7547613
• LogD (pH = 7.4): 2.3094878
• Log P: 2.3240664
• 摩尔折射率: 142.8134 cm^3
• 极化性: 54.10913 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.72
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8