1-(4-cyano-2-ethylphenyl)-3-(oxolan-3-yl)urea

• ChemBase编号: 556821
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)NC1CCOC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NC1COCC1
• InChI: InChI=1S/C14H17N3O2/c1-2-11-7-10(8-15)3-4-13(11)17-14(18)16-12-5-6-19-9-12/h3-4,7,12H,2,5-6,9H2,1H3,(H2,16,17,18)
• InChIKey: HYBOWSPOPSMFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-ethylphenyl)-3-(oxolan-3-yl)urea
• IUPAC传统名: 1-(4-cyano-2-ethylphenyl)-3-(oxolan-3-yl)urea
• 别名: N-(4-cyano-2-ethylphenyl)-N'-(tetrahydrofuran-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.350477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8163993
• LogD (pH = 7.4): 1.8163989
• Log P: 1.8163993
• 摩尔折射率: 73.4683 cm^3
• 极化性: 27.278286 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.89
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3