5-(2-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 335089
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13-20-11-15(19(24)21-13)10-18(23)22-7-8-26-17(12-22)9-14-3-5-16(25-2)6-4-14/h3-6,11,17H,7-10,12H2,1-2H3,(H,20,21,24)
• InChIKey: PBFXIUJTEQYAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(4-methoxybenzyl)-4-morpholinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34783173
• LogD (pH = 7.4): 0.34235346
• Log P: 0.34793264
• 摩尔折射率: 96.1643 cm^3
• 极化性: 37.11017 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5