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

• ChemBase编号: 388337
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C
• InChI: InChI=1S/C24H31N3O4/c1-4-9-25-24(29)23-21(17-31-20-7-5-18(2)6-8-20)27(19(3)16-22(23)28)11-10-26-12-14-30-15-13-26/h4-8,16H,1,9-15,17H2,2-3H3,(H,25,29)
• InChIKey: YXJRXNGOGIUBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-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: 15.084996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8276737
• LogD (pH = 7.4): 2.3823998
• Log P: 2.3969784
• 摩尔折射率: 124.4436 cm^3
• 极化性: 46.531715 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: 1.47
• LOG S: -3.21
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9