N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 375386
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C14H20N4O3/c1-4-11-8-12(21-17-11)13(19)15-5-6-18-10(3)7-9(2)16-14(18)20/h7,12H,4-6,8H2,1-3H3,(H,15,19)
• InChIKey: IGBZFRNOHCMRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-ethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.88058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09576384
• LogD (pH = 7.4): 0.10306951
• Log P: 0.103163466
• 摩尔折射率: 78.1169 cm^3
• 极化性: 29.442589 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.46
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5