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

• ChemBase编号: 722594
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H33N3O3/c1-20-17-25(32)26(27(33)30-22-14-16-34-28(2,3)18-22)24(13-12-21-9-5-4-6-10-21)31(20)19-23-11-7-8-15-29-23/h4-11,15,17,22H,12-14,16,18-19H2,1-3H3,(H,30,33)
• InChIKey: XHLXWWGBZJPVIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3950572
• LogD (pH = 7.4): 3.4122036
• Log P: 3.412427
• 摩尔折射率: 136.0285 cm^3
• 极化性: 51.422096 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -6.72
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7