3-{[1-(methoxymethyl)cyclopentyl]methyl}-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 528307
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1ccc(NC(=O)NCC2(COC)CCCC2)cc1)(F)(F)F
• Canonical SMILES: COCC1(CCCC1)CNC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-11-15(8-2-3-9-15)10-20-14(22)21-13-6-4-12(5-7-13)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H2,20,21,22)
• InChIKey: VPWQNOJIEFHUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(methoxymethyl)cyclopentyl]methyl}-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-{[1-(methoxymethyl)cyclopentyl]methyl}-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.539465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.389006
• LogD (pH = 7.4): 3.3890057
• Log P: 3.389006
• 摩尔折射率: 82.5361 cm^3
• 极化性: 30.31782 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.7
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6