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

• ChemBase编号: 771969
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC=C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2cccc(c2)OC)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C26H27N3O4/c1-4-12-27-25(31)22-16-29(15-20-6-5-7-21(13-20)33-3)17-23(24(22)30)26(32)28-14-19-10-8-18(2)9-11-19/h4-11,13,16-17H,1,12,14-15H2,2-3H3,(H,27,31)(H,28,32)
• InChIKey: CQTSBUFFYVJJDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2006986
• LogD (pH = 7.4): 3.2006989
• Log P: 3.2006989
• 摩尔折射率: 128.3898 cm^3
• 极化性: 48.470226 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -6.93
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8