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

• ChemBase编号: 699819
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: C(=O)(Nc1c(cc(cc1)C)Cl)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)C)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C16H24ClN3O2/c1-12-4-5-14(13(17)10-12)19-15(21)18-11-16(20(2)3)6-8-22-9-7-16/h4-5,10H,6-9,11H2,1-3H3,(H2,18,19,21)
• InChIKey: HPTBWGFTYNHHDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.387025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1278161
• LogD (pH = 7.4): 0.41384852
• Log P: 2.122152
• 摩尔折射率: 90.7246 cm^3
• 极化性: 34.380775 Å^3
• 极化表面积: 53.6 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: 2.37
• LOG S: -3.6
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4