5-(2-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 340000
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H22FN3O3/c1-12-17(19(25)22-13(2)21-12)10-18(24)23-6-7-26-16(11-23)9-14-4-3-5-15(20)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,21,22,25)
• InChIKey: VUJWBCBMASSYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(3-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8502915
• LogD (pH = 7.4): 0.8445659
• Log P: 0.8503785
• 摩尔折射率: 95.7366 cm^3
• 极化性: 36.11905 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: 2.03
• LOG S: -3.55
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4