3-ethyl-1-[3-(4-fluorophenyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase编号: 430592
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-2-22(17-11-25-12-18(17)23)19(24)21-16-5-3-4-14(10-16)13-6-8-15(20)9-7-13/h3-10,17-18,23H,2,11-12H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: LBKRCLPUIKFASR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[3-(4-fluorophenyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC传统名: 3-ethyl-1-[3-(4-fluorophenyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: N-ethyl-N'-(4'-fluorobiphenyl-3-yl)-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.109761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6824298
• LogD (pH = 7.4): 2.6824288
• Log P: 2.6824298
• 摩尔折射率: 94.1995 cm^3
• 极化性: 36.72718 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.3
• LOG S: -3.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4