2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 764746
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(c(cc(n1)CN1CCN(C(=O)C3CCC3)CCC1)O)c(ccc2C)C
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C22H29N3O2/c1-15-7-8-16(2)21-20(15)19(26)13-18(23-21)14-24-9-4-10-25(12-11-24)22(27)17-5-3-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,23,26)
• InChIKey: GUAIBEFNMBSXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• 别名: 2-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.35574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2955036
• LogD (pH = 7.4): 3.1936958
• Log P: 3.2353852
• 摩尔折射率: 107.25 cm^3
• 极化性: 42.619972 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.93
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3