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

• ChemBase编号: 849204
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NCc2ccccc2)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C28H33N3O4/c1-21-8-10-24(11-9-21)35-20-25-27(28(33)29-19-23-6-4-3-5-7-23)26(32)18-22(2)31(25)13-12-30-14-16-34-17-15-30/h3-11,18H,12-17,19-20H2,1-2H3,(H,29,33)
• InChIKey: GLTSLNUECHOCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-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: 15.057713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.820897
• LogD (pH = 7.4): 3.3756232
• Log P: 3.3902018
• 摩尔折射率: 139.8935 cm^3
• 极化性: 52.68055 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: 2.66
• LOG S: -4.36
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9