6-methyl-2-(4-methylphenoxymethyl)-4-oxo-N-(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 495399
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC=C)COc1ccc(cc1)C
• Canonical SMILES: C=CCNC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C24H25N3O3/c1-4-12-26-24(29)23-21(16-30-20-10-8-17(2)9-11-20)27(18(3)14-22(23)28)15-19-7-5-6-13-25-19/h4-11,13-14H,1,12,15-16H2,2-3H3,(H,26,29)
• InChIKey: DYOZNSZCMUAHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-4-oxo-N-(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(4-methylphenoxymethyl)-4-oxo-N-(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-allyl-6-methyl-2-[(4-methylphenoxy)methyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.838585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1677394
• LogD (pH = 7.4): 3.1848836
• Log P: 3.185107
• 摩尔折射率: 119.2835 cm^3
• 极化性: 44.524975 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.45
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8