3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-(oxan-2-yl)ethyl]urea

• ChemBase编号: 848836
• 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(CCC1OCCCC1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N(CCC1CCCCO1)C)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-12-6-7-14(17)15(11-12)18-16(20)19(2)9-8-13-5-3-4-10-21-13/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,18,20)
• InChIKey: XQMRGQDJFQMPEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.088244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3653462
• LogD (pH = 7.4): 3.3653378
• Log P: 3.3653462
• 摩尔折射率: 86.9582 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: 2.87
• LOG S: -3.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4