4-{3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 851080
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C21H24FNO3/c1-21(2,25)11-10-15-6-5-7-16(12-15)20(24)23-13-17(14-23)26-19-9-4-3-8-18(19)22/h3-9,12,17,25H,10-11,13-14H2,1-2H3
• InChIKey: DUVLTWOYNFWPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6092637
• LogD (pH = 7.4): 3.6092637
• Log P: 3.6092637
• 摩尔折射率: 98.6285 cm^3
• 极化性: 37.641254 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6