N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 852569
• 分子式: C24H28ClN3O4
• 平均质量: 457.94982
• 单一同位素质量: 457.17683407
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C24H28ClN3O4/c1-4-11-28(12-5-2)24(31)21-17-27(13-14-32-3)16-20(22(21)29)23(30)26-10-9-18-7-6-8-19(25)15-18/h4-8,15-17H,1-2,9-14H2,3H3,(H,26,30)
• InChIKey: MYBPZZXGXNOQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N,N-diallyl-N'-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.753982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.921131
• LogD (pH = 7.4): 2.9211318
• Log P: 2.9211318
• 摩尔折射率: 126.9355 cm^3
• 极化性: 47.981064 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -5.6
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 11