1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 621651
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(NC(C1=CCCCC1)C)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C17H22N2O2/c1-12(13-5-3-2-4-6-13)18-17(20)19-16-8-7-14-10-21-11-15(14)9-16/h5,7-9,12H,2-4,6,10-11H2,1H3,(H2,18,19,20)
• InChIKey: RKTRTKSSVSKYEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406206
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9313233
• LogD (pH = 7.4): 2.9313228
• Log P: 2.9313233
• 摩尔折射率: 85.5529 cm^3
• 极化性: 31.895752 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.33
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3