3-[1-(hydroxymethyl)cyclopentyl]-1-[2-(4-methoxyphenyl)phenyl]urea

• ChemBase编号: 390963
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NC1(CO)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)NC1(CO)CCCC1
• InChI: InChI=1S/C20H24N2O3/c1-25-16-10-8-15(9-11-16)17-6-2-3-7-18(17)21-19(24)22-20(14-23)12-4-5-13-20/h2-3,6-11,23H,4-5,12-14H2,1H3,(H2,21,22,24)
• InChIKey: CIEQSPRJRKPYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(hydroxymethyl)cyclopentyl]-1-[2-(4-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-[1-(hydroxymethyl)cyclopentyl]-1-[2-(4-methoxyphenyl)phenyl]urea
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-N'-(4'-methoxybiphenyl-2-yl)urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.886425
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1790094
• LogD (pH = 7.4): 3.179008
• Log P: 3.1790094
• 摩尔折射率: 98.6889 cm^3
• 极化性: 38.909977 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.41
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5