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

• ChemBase编号: 463313
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H20N4O4/c1-11-14(18(24)21-19(25)20-11)9-23-7-6-16-15(10-23)17(22-27-16)12-4-3-5-13(8-12)26-2/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,21,24,25)
• InChIKey: NLLQJSRCWOTSSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.944209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3632236
• LogD (pH = 7.4): 0.3541092
• Log P: 0.8659187
• 摩尔折射率: 100.2265 cm^3
• 极化性: 38.531353 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.27
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 4