1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase编号: 388791
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(c(onc1C)C)NC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Nc1c(C)noc1C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C14H21N3O2/c1-9(12-7-5-4-6-8-12)15-14(18)16-13-10(2)17-19-11(13)3/h7,9H,4-6,8H2,1-3H3,(H2,15,16,18)
• InChIKey: DBKFKXGRLUNUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC传统名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-(3,5-dimethylisoxazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.775168
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.99978
• LogD (pH = 7.4): 1.9996221
• Log P: 1.9997962
• 摩尔折射率: 76.6144 cm^3
• 极化性: 27.792831 Å^3
• 极化表面积: 67.16 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.44
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3