1-(4-cyano-2-ethylphenyl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 490421
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-15-11-14(12-19)5-6-16(15)21-17(23)20-13-18(22(2)3)7-9-24-10-8-18/h5-6,11H,4,7-10,13H2,1-3H3,(H2,20,21,23)
• InChIKey: GVOVUPSCVBSLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-ethylphenyl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 1-(4-cyano-2-ethylphenyl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-(4-cyano-2-ethylphenyl)-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.377658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4311978
• LogD (pH = 7.4): 0.110468544
• Log P: 1.8187723
• 摩尔折射率: 96.2424 cm^3
• 极化性: 36.160957 Å^3
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 5