3-(3-cyano-4-methylphenyl)-1-(oxan-4-yl)urea

• ChemBase编号: 454838
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)C)NC1CCOCC1
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NC1CCOCC1
• InChI: InChI=1S/C14H17N3O2/c1-10-2-3-13(8-11(10)9-15)17-14(18)16-12-4-6-19-7-5-12/h2-3,8,12H,4-7H2,1H3,(H2,16,17,18)
• InChIKey: VFYCJGWSGLWYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyano-4-methylphenyl)-1-(oxan-4-yl)urea
• IUPAC传统名: 3-(3-cyano-4-methylphenyl)-1-(oxan-4-yl)urea
• 别名: N-(3-cyano-4-methylphenyl)-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.587633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4317904
• LogD (pH = 7.4): 1.4317901
• Log P: 1.4317904
• 摩尔折射率: 73.7327 cm^3
• 极化性: 27.279285 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.93
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 2