3-(3-cyano-4-methoxyphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea

• ChemBase编号: 621516
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(NC(C1=CCCCC1)C)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-12(13-6-4-3-5-7-13)19-17(21)20-15-8-9-16(22-2)14(10-15)11-18/h6,8-10,12H,3-5,7H2,1-2H3,(H2,19,20,21)
• InChIKey: UQGHKWXWZZETJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyano-4-methoxyphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea
• IUPAC传统名: 3-(3-cyano-4-methoxyphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea
• 别名: N-(3-cyano-4-methoxyphenyl)-N'-(1-cyclohex-1-en-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.773476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0027442
• LogD (pH = 7.4): 3.002744
• Log P: 3.0027442
• 摩尔折射率: 87.616 cm^3
• 极化性: 32.61258 Å^3
• 极化表面积: 74.15 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: 3.98
• LOG S: -5.05
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4