3-methyl-5-(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: 776261
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1Cc2c(noc2CC1)c1ccccc1)C
• Canonical SMILES: Cn1c(=O)[nH]cc(c1=O)CCN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-22-18(24)14(11-20-19(22)25)7-9-23-10-8-16-15(12-23)17(21-26-16)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H,20,25)
• InChIKey: BSMLOWIJCKSHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(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: 3-methyl-5-(2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-[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: 11.088362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.502686
• LogD (pH = 7.4): 0.2556209
• Log P: 1.3338546
• 摩尔折射率: 97.5959 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: 1.79
• LOG S: -3.3
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4