3-(2-ethyl-6-methylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 622404
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(Nc1c(cccc1CC)C)N(CC1OCCCC1)C
• Canonical SMILES: CCc1cccc(c1NC(=O)N(CC1CCCCO1)C)C
• InChI: InChI=1S/C17H26N2O2/c1-4-14-9-7-8-13(2)16(14)18-17(20)19(3)12-15-10-5-6-11-21-15/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)
• InChIKey: ISZGQWMGBQOUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-6-methylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 3-(2-ethyl-6-methylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
• 别名: N'-(2-ethyl-6-methylphenyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.73821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6593318
• LogD (pH = 7.4): 3.6593318
• Log P: 3.659332
• 摩尔折射率: 86.9302 cm^3
• 极化性: 32.724693 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: 3.0
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4