1-(5-fluoro-2-methoxyphenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea

• ChemBase编号: 621609
• 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)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)Nc1cc(F)ccc1OC
• InChI: InChI=1S/C16H23FN2O3/c1-21-11-16(7-3-4-8-16)10-18-15(20)19-13-9-12(17)5-6-14(13)22-2/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H2,18,19,20)
• InChIKey: RINGHMZECFHTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methoxyphenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(5-fluoro-2-methoxyphenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• 别名: N-(5-fluoro-2-methoxyphenyl)-N'-{[1-(methoxymethyl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.694645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.496188
• LogD (pH = 7.4): 2.4961672
• Log P: 2.4961882
• 摩尔折射率: 83.242 cm^3
• 极化性: 31.426847 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.08
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6