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

• ChemBase编号: 610043
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)CCC(O)(C)C)CCC1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26)11-10-16-4-6-17(7-5-16)19(24)22-12-3-13-23(15-14-22)20(25)18-8-9-18/h4-7,18,26H,3,8-15H2,1-2H3
• InChIKey: LQYMXXMRBKFRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(cyclopropylcarbonyl)-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): 1.8480395
• LogD (pH = 7.4): 1.8480399
• Log P: 1.8480399
• 摩尔折射率: 102.7446 cm^3
• 极化性: 39.23719 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: 0.84
• LOG S: -2.53
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5