1-(3-fluoro-5-methylphenyl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea

• ChemBase编号: 386774
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)N(CCC1(O)CCCC1)C
• Canonical SMILES: Cc1cc(cc(c1)F)NC(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C16H23FN2O2/c1-12-9-13(17)11-14(10-12)18-15(20)19(2)8-7-16(21)5-3-4-6-16/h9-11,21H,3-8H2,1-2H3,(H,18,20)
• InChIKey: WIKKYUJBFFSTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-5-methylphenyl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea
• IUPAC传统名: 1-(3-fluoro-5-methylphenyl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea
• 别名: N'-(3-fluoro-5-methylphenyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.90332
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6292143
• LogD (pH = 7.4): 2.629213
• Log P: 2.6292145
• 摩尔折射率: 82.1092 cm^3
• 极化性: 30.571196 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4