4-[3-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 467824
• 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)C2CC2)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26)10-9-16-5-3-6-18(15-16)20(25)23-12-4-11-22(13-14-23)19(24)17-7-8-17/h3,5-6,15,17,26H,4,7-14H2,1-2H3
• InChIKey: LPXDGNILRYMFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]carbonyl}phenyl)-2-methyl-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): 1.8480395
• LogD (pH = 7.4): 1.8480399
• Log P: 1.8480399
• 摩尔折射率: 102.7446 cm^3
• 极化性: 39.237225 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