1-(3-methoxy-4-methylphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea

• ChemBase编号: 614972
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(Nc1cc(c(cc1)C)OC)NCC1(COC1)C
• Canonical SMILES: COc1cc(ccc1C)NC(=O)NCC1(C)COC1
• InChI: InChI=1S/C14H20N2O3/c1-10-4-5-11(6-12(10)18-3)16-13(17)15-7-14(2)8-19-9-14/h4-6H,7-9H2,1-3H3,(H2,15,16,17)
• InChIKey: STTNAFNHMCZPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea
• 别名: N-(3-methoxy-4-methylphenyl)-N'-[(3-methyloxetan-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.553988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6793021
• LogD (pH = 7.4): 1.6793019
• Log P: 1.6793021
• 摩尔折射率: 74.1804 cm^3
• 极化性: 27.969635 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: 1.89
• LOG S: -2.74
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4