2-methyl-4-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 702238
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H27NO3/c1-16-6-4-9-19(12-16)26-20-14-23(15-20)21(24)18-8-5-7-17(13-18)10-11-22(2,3)25/h4-9,12-13,20,25H,10-11,14-15H2,1-3H3
• InChIKey: SSARLKDOQFLXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}phenyl)-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): 3.979983
• LogD (pH = 7.4): 3.979983
• Log P: 3.979983
• 摩尔折射率: 103.4533 cm^3
• 极化性: 39.74047 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: 2.54
• LOG S: -3.95
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6