N-[(2-cyclohexyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide

• ChemBase编号: 852069
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1c(cc(cc1)C)OC)C1CCCCC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)NCc1cc(=O)[nH]c(n1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-13-8-9-16(17(10-13)26-2)20(25)21-12-15-11-18(24)23-19(22-15)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: RTWWNOCZGSSZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-cyclohexyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide
• IUPAC传统名: N-[(2-cyclohexyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide
• 别名: N-[(2-cyclohexyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.215553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6813881
• LogD (pH = 7.4): 2.6756363
• Log P: 2.6814704
• 摩尔折射率: 101.1909 cm^3
• 极化性: 37.9482 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5