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

• ChemBase编号: 549816
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C23H29NO3/c1-17-6-4-5-7-20(17)16-27-21-14-24(15-21)22(25)19-10-8-18(9-11-19)12-13-23(2,3)26/h4-11,21,26H,12-16H2,1-3H3
• InChIKey: DDOPDLQXJMOLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.013431
• LogD (pH = 7.4): 4.013431
• Log P: 4.013431
• 摩尔折射率: 108.5572 cm^3
• 极化性: 41.59437 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7