3-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 646041
• 分子式: C15H13Cl2N3O3
• 平均质量: 354.18802
• 单一同位素质量: 353.03339665
• SMILES: N1(C(=O)NCCC1=O)Cc1c(noc1C)c1c(Cl)cccc1Cl
• Canonical SMILES: O=C1CCNC(=O)N1Cc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H13Cl2N3O3/c1-8-9(7-20-12(21)5-6-18-15(20)22)14(19-23-8)13-10(16)3-2-4-11(13)17/h2-4H,5-7H2,1H3,(H,18,22)
• InChIKey: GOUSSEFHZJHHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,3-diazinane-2,4-dione
• 别名: 3-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.891558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.540212
• LogD (pH = 7.4): 2.5401993
• Log P: 2.540213
• 摩尔折射率: 86.2203 cm^3
• 极化性: 33.78113 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.28
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3