4-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 549858
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C23H29NO3/c1-16-7-5-8-17(2)21(16)27-20-14-24(15-20)22(25)19-10-6-9-18(13-19)11-12-23(3,4)26/h5-10,13,20,26H,11-12,14-15H2,1-4H3
• InChIKey: BKFMAWCITRCKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(2,6-dimethylphenoxy)-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): 4.4934044
• LogD (pH = 7.4): 4.4934044
• Log P: 4.4934044
• 摩尔折射率: 108.4945 cm^3
• 极化性: 41.507305 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: 3.0
• LOG S: -4.44
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6