3-[2-(1-hydroxycyclopentyl)ethyl]-3-methyl-1-(2-phenylphenyl)urea

• ChemBase编号: 402730
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(Nc1c(c2ccccc2)cccc1)N(CCC1(O)CCCC1)C
• Canonical SMILES: O=C(N(CCC1(O)CCCC1)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-23(16-15-21(25)13-7-8-14-21)20(24)22-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-6,9-12,25H,7-8,13-16H2,1H3,(H,22,24)
• InChIKey: JKYVFWODXNGOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-hydroxycyclopentyl)ethyl]-3-methyl-1-(2-phenylphenyl)urea
• IUPAC传统名: 3-[2-(1-hydroxycyclopentyl)ethyl]-3-methyl-1-(2-phenylphenyl)urea
• 别名: N'-biphenyl-2-yl-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.79906
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6203165
• LogD (pH = 7.4): 3.6203148
• Log P: 3.6203165
• 摩尔折射率: 101.9878 cm^3
• 极化性: 40.10672 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5