4-[4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 435220
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-22(2,27)12-11-17-7-9-19(10-8-17)21(26)24-14-4-13-23(15-16-24)20(25)18-5-3-6-18/h7-10,18,27H,3-6,11-16H2,1-2H3
• InChIKey: WSAWLLKAUUUGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}phenyl)-2-methyl-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): 2.292608
• LogD (pH = 7.4): 2.2926085
• Log P: 2.2926085
• 摩尔折射率: 107.3456 cm^3
• 极化性: 41.076958 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5