2-methyl-4-[4-(2-phenylazetidine-1-carbonyl)phenyl]butan-2-ol

• ChemBase编号: 768140
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC1c1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-21(2,24)14-12-16-8-10-18(11-9-16)20(23)22-15-13-19(22)17-6-4-3-5-7-17/h3-11,19,24H,12-15H2,1-2H3
• InChIKey: WREOXQHDQJAXCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.606945
• LogD (pH = 7.4): 3.606945
• Log P: 3.606945
• 摩尔折射率: 97.3379 cm^3
• 极化性: 37.30647 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.55
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5