3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(5-methoxy-2-methylphenyl)-3-methylurea

• ChemBase编号: 599383
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(Nc1cc(ccc1C)OC)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1cc(OC)ccc1C)C
• InChI: InChI=1S/C16H24N2O3/c1-12-5-6-13(21-3)9-14(12)17-15(20)18(2)10-16(11-19)7-4-8-16/h5-6,9,19H,4,7-8,10-11H2,1-3H3,(H,17,20)
• InChIKey: VAKRPLLCBZXNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(5-methoxy-2-methylphenyl)-3-methylurea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(5-methoxy-2-methylphenyl)-3-methylurea
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N'-(5-methoxy-2-methylphenyl)-N-methylurea

理论计算性质

JChem

• LogD (pH = 7.4): 2.0028877
• Log P: 2.0028884
• 摩尔折射率: 83.6113 cm^3
• 极化性: 31.572292 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.148171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0028884

Provided by Chembridge

• Log P: 2.15
• LOG S: -3.17
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2