6-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 344936
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1cc(CN2CCOC(C2)Cc2cccc(c2)C(F)(F)F)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)12-3-1-2-11(6-12)7-14-10-23(4-5-26-14)9-13-8-15(24)22-16(25)21-13/h1-3,6,8,14H,4-5,7,9-10H2,(H2,21,22,24,25)
• InChIKey: AHARLNFBMPQDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}methyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.688665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.150418
• LogD (pH = 7.4): 1.7230824
• Log P: 1.7408677
• 摩尔折射率: 89.1449 cm^3
• 极化性: 32.809715 Å^3
• 极化表面积: 70.67 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: 2.09
• LOG S: -3.68
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5