3-(2,3-dihydroxypropyl)-1-(2-methoxy-6-methylphenyl)-3-methylurea

• ChemBase编号: 620419
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: C(=O)(Nc1c(OC)cccc1C)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Nc1c(C)cccc1OC)C)O
• InChI: InChI=1S/C13H20N2O4/c1-9-5-4-6-11(19-3)12(9)14-13(18)15(2)7-10(17)8-16/h4-6,10,16-17H,7-8H2,1-3H3,(H,14,18)
• InChIKey: BMWSQSQVSMAJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydroxypropyl)-1-(2-methoxy-6-methylphenyl)-3-methylurea
• IUPAC传统名: 3-(2,3-dihydroxypropyl)-1-(2-methoxy-6-methylphenyl)-3-methylurea
• 别名: N-(2,3-dihydroxypropyl)-N'-(2-methoxy-6-methylphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.98864
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3600758
• LogD (pH = 7.4): 0.3600653
• Log P: 0.36007595
• 摩尔折射率: 73.1503 cm^3
• 极化性: 27.435764 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.09
• LOG S: -2.54
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5