3-(4-methoxy-3,5-dimethylphenyl)-1-(oxan-4-yl)urea

• ChemBase编号: 332825
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NC1CCOCC1
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NC1CCOCC1
• InChI: InChI=1S/C15H22N2O3/c1-10-8-13(9-11(2)14(10)19-3)17-15(18)16-12-4-6-20-7-5-12/h8-9,12H,4-7H2,1-3H3,(H2,16,17,18)
• InChIKey: YLDZEOLHTWLHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylphenyl)-1-(oxan-4-yl)urea
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylphenyl)-1-(oxan-4-yl)urea
• 别名: N-(4-methoxy-3,5-dimethylphenyl)-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 14.218787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9314443
• LogD (pH = 7.4): 1.9314443
• Log P: 1.9314443
• 摩尔折射率: 79.5155 cm^3
• 极化性: 29.731424 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.79
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3