2-(methoxymethyl)-N-(1-methoxypropan-2-yl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 532142
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NC(COC)C
• Canonical SMILES: COCc1c(C(=O)NC(COC)C)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H28N2O4/c1-16(14-29-3)25-24(28)23-21(15-30-4)26(17(2)12-22(23)27)13-19-10-7-9-18-8-5-6-11-20(18)19/h5-12,16H,13-15H2,1-4H3,(H,25,28)
• InChIKey: LUWMPKPZUBGULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-N-(1-methoxypropan-2-yl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-N-(1-methoxypropan-2-yl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-N-(2-methoxy-1-methylethyl)-6-methyl-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.293767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7446873
• LogD (pH = 7.4): 2.7446873
• Log P: 2.7446876
• 摩尔折射率: 120.1625 cm^3
• 极化性: 46.20285 Å^3
• 极化表面积: 67.87 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: 1.42
• LOG S: -4.87
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6