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

• ChemBase编号: 598295
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c(onc1C)C)NC(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCc1ccc(o1)C
• InChI: InChI=1S/C12H15N3O3/c1-7-4-5-10(17-7)6-13-12(16)14-11-8(2)15-18-9(11)3/h4-5H,6H2,1-3H3,(H2,13,14,16)
• InChIKey: WBIDUWUFJKSNNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.777913
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7808286
• LogD (pH = 7.4): 0.7806717
• Log P: 0.7808447
• 摩尔折射率: 67.8308 cm^3
• 极化性: 24.165981 Å^3
• 极化表面积: 80.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.12
• 极化表面积: 80.3 Å^2
• 可自由旋转的化学键: 3