1-[6-hydroxy-4-(2-phenylquinolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 549684
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(N2CC(CN(C(=O)C)CC2)O)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: OC1CN(CCN(C1)c1cc(nc2c1cccc2)c1ccccc1)C(=O)C
• InChI: InChI=1S/C22H23N3O2/c1-16(26)24-11-12-25(15-18(27)14-24)22-13-21(17-7-3-2-4-8-17)23-20-10-6-5-9-19(20)22/h2-10,13,18,27H,11-12,14-15H2,1H3
• InChIKey: DDPMHQKMBKZERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(2-phenylquinolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(2-phenylquinolin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(2-phenyl-4-quinolinyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.483286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1700726
• LogD (pH = 7.4): 2.4323711
• Log P: 2.715699
• 摩尔折射率: 105.4559 cm^3
• 极化性: 43.07574 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2