1-(dimethyl-1,2-oxazol-4-yl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(propan-2-yl)urea

• ChemBase编号: 440614
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(NC(=O)N(Cc2nc(on2)C)C(C)C)c(onc1C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)Nc1c(C)noc1C)C(C)C
• InChI: InChI=1S/C13H19N5O3/c1-7(2)18(6-11-14-10(5)21-17-11)13(19)15-12-8(3)16-20-9(12)4/h7H,6H2,1-5H3,(H,15,19)
• InChIKey: MKNJEKXYJORYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazol-4-yl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(propan-2-yl)urea
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-yl)-3-isopropyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N'-(3,5-dimethylisoxazol-4-yl)-N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.680956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3093795
• LogD (pH = 7.4): 1.3091766
• Log P: 1.3093961
• 摩尔折射率: 78.9218 cm^3
• 极化性: 27.989202 Å^3
• 极化表面积: 97.29 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: 1
• Log P: 0.33
• LOG S: -2.93
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4