1-[2-(dimethylamino)ethyl]-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 334975
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)NCc1nonc1C
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)NCc1nonc1C)C
• InChI: InChI=1S/C23H29N5O3/c1-16-14-21(29)22(23(30)24-15-19-17(2)25-31-26-19)20(28(16)13-12-27(3)4)11-10-18-8-6-5-7-9-18/h5-9,14H,10-13,15H2,1-4H3,(H,24,30)
• InChIKey: YMAFFOZWDXZMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.266218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.774457
• LogD (pH = 7.4): 0.9916508
• Log P: 1.7106216
• 摩尔折射率: 123.6341 cm^3
• 极化性: 45.24444 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.23
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 8