1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 828335
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NC(C2=CCCCC2)C)ccc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C18H23N3O3/c1-13(14-6-3-2-4-7-14)19-17(22)20-15-8-5-9-16(12-15)21-10-11-24-18(21)23/h5-6,8-9,12-13H,2-4,7,10-11H2,1H3,(H2,19,20,22)
• InChIKey: STYURDKMWWSTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.221677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8538618
• LogD (pH = 7.4): 2.8538613
• Log P: 2.8538618
• 摩尔折射率: 93.0647 cm^3
• 极化性: 34.957283 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4