3-[1-(hydroxymethyl)cyclopentyl]-1-(4-methoxy-3,5-dimethylphenyl)urea

• ChemBase编号: 730310
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)Nc1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H24N2O3/c1-11-8-13(9-12(2)14(11)21-3)17-15(20)18-16(10-19)6-4-5-7-16/h8-9,19H,4-7,10H2,1-3H3,(H2,17,18,20)
• InChIKey: FXEPTUSWFBYANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(hydroxymethyl)cyclopentyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• IUPAC传统名: 3-[1-(hydroxymethyl)cyclopentyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-N'-(4-methoxy-3,5-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.0716305
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.558627
• LogD (pH = 7.4): 2.5586267
• Log P: 2.558627
• 摩尔折射率: 83.6351 cm^3
• 极化性: 31.497524 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 2.17
• LOG S: -3.19
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4