3-[1-(cyclohex-1-en-1-yl)ethyl]-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

• ChemBase编号: 658797
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)NC(C2=CCCCC2)C)cc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H24N4O/c1-14(16-6-4-3-5-7-16)21-19(24)22-17-8-10-18(11-9-17)23-13-12-20-15(23)2/h6,8-14H,3-5,7H2,1-2H3,(H2,21,22,24)
• InChIKey: MTKJZVQTVIUYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-en-1-yl)ethyl]-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(cyclohex-1-en-1-yl)ethyl]-1-[4-(2-methylimidazol-1-yl)phenyl]urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.856369
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2383637
• LogD (pH = 7.4): 3.0563333
• Log P: 3.1905484
• 摩尔折射率: 107.8203 cm^3
• 极化性: 37.11907 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.93
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4