3-(2-chloro-5-methylphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 643517
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(Nc1c(ccc(c1)C)Cl)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(C)ccc1Cl)CC1CCOCC1
• InChI: InChI=1S/C16H23ClN2O2/c1-3-19(11-13-6-8-21-9-7-13)16(20)18-15-10-12(2)4-5-14(15)17/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,18,20)
• InChIKey: RCLZOGGLRBOQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-5-methylphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(2-chloro-5-methylphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• 别名: N'-(2-chloro-5-methylphenyl)-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.071263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2208235
• LogD (pH = 7.4): 3.220815
• Log P: 3.2208238
• 摩尔折射率: 87.2792 cm^3
• 极化性: 32.848747 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4