N3-[(4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 512834
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C24H25N3O5/c1-4-11-25-23(29)20-14-27(13-19-8-5-16(2)32-19)15-21(22(20)28)24(30)26-12-17-6-9-18(31-3)10-7-17/h4-10,14-15H,1,11-13H2,2-3H3,(H,25,29)(H,26,30)
• InChIKey: VRXCSVXZOKAULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-(4-methoxybenzyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.384679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9470851
• LogD (pH = 7.4): 1.9470854
• Log P: 1.9470854
• 摩尔折射率: 120.8892 cm^3
• 极化性: 45.360107 Å^3
• 极化表面积: 100.88 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: 2
• Log P: 1.23
• LOG S: -6.38
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 8