6-methyl-3-(2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 446487
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)[nH]c(cc1=O)C)CCN1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: Cc1cc(=O)n(c(=O)[nH]1)CCN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-13-11-17(24)23(19(25)20-13)10-9-22-8-7-16-15(12-22)18(21-26-16)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,20,25)
• InChIKey: FARBFGQYCRFVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-3-(2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-1H-pyrimidine-2,4-dione
• 别名: 6-methyl-3-[2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.8601055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51266134
• LogD (pH = 7.4): 1.1088258
• Log P: 1.4423847
• 摩尔折射率: 98.8205 cm^3
• 极化性: 37.841106 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4