1-(3-chloro-2-fluorophenyl)-3-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylurea

• ChemBase编号: 676529
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)F)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)Nc1cccc(c1F)Cl)C
• InChI: InChI=1S/C15H20ClFN2O2/c1-19(9-15(10-20)7-2-3-8-15)14(21)18-12-6-4-5-11(16)13(12)17/h4-6,20H,2-3,7-10H2,1H3,(H,18,21)
• InChIKey: WOOUKRQFXAVBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-fluorophenyl)-3-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylurea
• IUPAC传统名: 1-(3-chloro-2-fluorophenyl)-3-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylurea
• 别名: N'-(3-chloro-2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.321915
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.838453
• LogD (pH = 7.4): 2.8384044
• Log P: 2.8384538
• 摩尔折射率: 81.7291 cm^3
• 极化性: 30.761366 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: 2.94
• LOG S: -4.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4