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

• ChemBase编号: 564166
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC=C)CCc1ccccc1
• Canonical SMILES: C=CCNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C24H25N3O2/c1-3-14-26-24(29)23-21(13-12-19-9-5-4-6-10-19)27(18(2)16-22(23)28)17-20-11-7-8-15-25-20/h3-11,15-16H,1,12-14,17H2,2H3,(H,26,29)
• InChIKey: JFCMTHZPHOSZAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.46797
• LogD (pH = 7.4): 3.4851155
• Log P: 3.485339
• 摩尔折射率: 117.6587 cm^3
• 极化性: 43.85818 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.76
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8