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

• ChemBase编号: 588259
• 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)CCCc1ccccc1)COC)C(=O)NCCN1CCOCC1
• Canonical SMILES: COCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O4/c1-19-17-22(28)23(24(29)25-10-12-26-13-15-31-16-14-26)21(18-30-2)27(19)11-6-9-20-7-4-3-5-8-20/h3-5,7-8,17H,6,9-16,18H2,1-2H3,(H,25,29)
• InChIKey: HQUYMDAHFTZRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.321389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6139867
• LogD (pH = 7.4): 1.913451
• Log P: 1.9189851
• 摩尔折射率: 124.6996 cm^3
• 极化性: 46.79092 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9