5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 772055
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)13-3-1-2-11(6-13)7-14-10-23(4-5-26-14)9-12-8-21-16(25)22-15(12)24/h1-3,6,8,14H,4-5,7,9-10H2,(H2,21,22,24,25)
• InChIKey: HXLJIPUXVLASPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}methyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.67312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27867275
• LogD (pH = 7.4): 1.5766627
• Log P: 1.7004843
• 摩尔折射率: 87.9139 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