1-(cyclohex-1-en-1-ylmethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 436516
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(Nc1cc2c(OC(C2)C)cc1)NCC1=CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCC1=CCCCC1
• InChI: InChI=1S/C17H22N2O2/c1-12-9-14-10-15(7-8-16(14)21-12)19-17(20)18-11-13-5-3-2-4-6-13/h5,7-8,10,12H,2-4,6,9,11H2,1H3,(H2,18,19,20)
• InChIKey: BYECUJMJAGFIBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1865366
• LogD (pH = 7.4): 3.1865363
• Log P: 3.1865366
• 摩尔折射率: 85.204 cm^3
• 极化性: 31.812384 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
• Acid pKa: 14.149038

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.47
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3