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

• ChemBase编号: 736400
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCCOC)CCc1ccccc1
• Canonical SMILES: COCCNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C24H27N3O3/c1-18-16-22(28)23(24(29)26-14-15-30-2)21(9-8-19-6-4-3-5-7-19)27(18)17-20-10-12-25-13-11-20/h3-7,10-13,16H,8-9,14-15,17H2,1-2H3,(H,26,29)
• InChIKey: OUSBDLVSGFLGHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.60345
• LogD (pH = 7.4): 2.6253536
• Log P: 2.6256418
• 摩尔折射率: 120.0617 cm^3
• 极化性: 44.781353 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.11
• LOG S: -4.5
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8