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

• ChemBase编号: 553269
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C)CC=C
• InChI: InChI=1S/C27H35N3O4/c1-5-11-29(12-6-2)27(32)26-24(20-34-23-9-7-21(3)8-10-23)30(22(4)19-25(26)31)14-13-28-15-17-33-18-16-28/h5-10,19H,1-2,11-18,20H2,3-4H3
• InChIKey: BEMFEFUJHQGUER-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,N-bis(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,N-bis(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N,N-diallyl-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7825987
• LogD (pH = 7.4): 3.3373258
• Log P: 3.3519044
• 摩尔折射率: 138.503 cm^3
• 极化性: 51.81371 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.54
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 11