5-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 520638
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-12(2)17-21-10-15(18(24)22-17)19(25)23-7-8-26-14(11-23)9-13-5-3-4-6-16(13)20/h3-6,10,12,14H,7-9,11H2,1-2H3,(H,21,22,24)
• InChIKey: LBRNHACEEFDBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-{[2-(2-chlorobenzyl)-4-morpholinyl]carbonyl}-2-isopropyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.702241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4202943
• LogD (pH = 7.4): 2.4018672
• Log P: 2.4205363
• 摩尔折射率: 99.1581 cm^3
• 极化性: 38.310783 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.13
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4