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

• ChemBase编号: 599270
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1c(c(=O)cc(n1CCN1CCOCC1)C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C29H35N3O4/c1-22-9-11-25(12-10-22)36-21-26-28(29(34)30(3)20-24-7-5-4-6-8-24)27(33)19-23(2)32(26)14-13-31-15-17-35-18-16-31/h4-12,19H,13-18,20-21H2,1-3H3
• InChIKey: YCWODSPUYBHWDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.044573
• LogD (pH = 7.4): 3.5992992
• Log P: 3.6138778
• 摩尔折射率: 144.7902 cm^3
• 极化性: 54.52268 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 2.23
• LOG S: -3.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 9