3-(2,3-dimethylphenyl)-1-methyl-1-[2-(oxan-4-yl)ethyl]urea

• ChemBase编号: 388037
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1C)C)CCC1CCOCC1
• InChI: InChI=1S/C17H26N2O2/c1-13-5-4-6-16(14(13)2)18-17(20)19(3)10-7-15-8-11-21-12-9-15/h4-6,15H,7-12H2,1-3H3,(H,18,20)
• InChIKey: FJGNEUOFVYEFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylphenyl)-1-methyl-1-[2-(oxan-4-yl)ethyl]urea
• IUPAC传统名: 3-(2,3-dimethylphenyl)-1-methyl-1-[2-(oxan-4-yl)ethyl]urea
• 别名: N'-(2,3-dimethylphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.64073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1400073
• LogD (pH = 7.4): 3.140007
• Log P: 3.1400073
• 摩尔折射率: 87.445 cm^3
• 极化性: 32.724846 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: 2.53
• LOG S: -3.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4