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

• ChemBase编号: 632778
• 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)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C23H29NO3/c1-17-7-4-5-9-20(17)16-27-21-14-24(15-21)22(25)19-10-6-8-18(13-19)11-12-23(2,3)26/h4-10,13,21,26H,11-12,14-16H2,1-3H3
• InChIKey: NSGVCAPYYGQAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({3-[(2-methylbenzyl)oxy]-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): 4.013431
• LogD (pH = 7.4): 4.013431
• Log P: 4.013431
• 摩尔折射率: 108.5572 cm^3
• 极化性: 41.594406 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