3-(2-methoxy-6-methylphenyl)-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 603657
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(Nc1c(OC)cccc1C)NCC1CCOCC1
• Canonical SMILES: COc1cccc(c1NC(=O)NCC1CCOCC1)C
• InChI: InChI=1S/C15H22N2O3/c1-11-4-3-5-13(19-2)14(11)17-15(18)16-10-12-6-8-20-9-7-12/h3-5,12H,6-10H2,1-2H3,(H2,16,17,18)
• InChIKey: GFHKSNWEMMDAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-6-methylphenyl)-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxy-6-methylphenyl)-1-(oxan-4-ylmethyl)urea
• 别名: N-(2-methoxy-6-methylphenyl)-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.103791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8786236
• LogD (pH = 7.4): 1.8786155
• Log P: 1.8786237
• 摩尔折射率: 79.2923 cm^3
• 极化性: 29.80799 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.85
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4