1-[3-(3-fluorophenyl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea

• ChemBase编号: 486662
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(NC1(CO)CCCC1)Nc1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O2/c20-16-7-3-5-14(11-16)15-6-4-8-17(12-15)21-18(24)22-19(13-23)9-1-2-10-19/h3-8,11-12,23H,1-2,9-10,13H2,(H2,21,22,24)
• InChIKey: UYGVPTITUSWARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
• IUPAC传统名: 1-[3-(3-fluorophenyl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
• 别名: N-(3'-fluorobiphenyl-3-yl)-N'-[1-(hydroxymethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 13.360568
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4793825
• LogD (pH = 7.4): 3.479382
• Log P: 3.4793825
• 摩尔折射率: 92.4421 cm^3
• 极化性: 36.031982 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 3.39
• LOG S: -4.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4