3-(5-fluoro-2-methoxyphenyl)-1-[1-(hydroxymethyl)cycloheptyl]urea

• ChemBase编号: 373931
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: C(=O)(Nc1cc(ccc1OC)F)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)Nc1cc(F)ccc1OC
• InChI: InChI=1S/C16H23FN2O3/c1-22-14-7-6-12(17)10-13(14)18-15(21)19-16(11-20)8-4-2-3-5-9-16/h6-7,10,20H,2-5,8-9,11H2,1H3,(H2,18,19,21)
• InChIKey: OGVONIYEVSGQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxyphenyl)-1-[1-(hydroxymethyl)cycloheptyl]urea
• IUPAC传统名: 3-(5-fluoro-2-methoxyphenyl)-1-[1-(hydroxymethyl)cycloheptyl]urea
• 别名: N-(5-fluoro-2-methoxyphenyl)-N'-[1-(hydroxymethyl)cycloheptyl]urea

理论计算性质

JChem

• Acid pKa: 11.657714
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.563623
• LogD (pH = 7.4): 2.5636005
• Log P: 2.5636232
• 摩尔折射率: 82.9711 cm^3
• 极化性: 31.357264 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: 3.2
• LOG S: -4.2
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4