2-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 418390
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c12c(nc(cc1O)CN1CCN(CC(=O)N(C)C)CCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C19H25ClN4O2/c1-22(2)19(26)13-24-7-3-6-23(8-9-24)12-15-11-18(25)16-10-14(20)4-5-17(16)21-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: IECIGCBDPAUZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.907122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.703607
• LogD (pH = 7.4): 0.9813511
• Log P: 1.4797206
• 摩尔折射率: 103.4012 cm^3
• 极化性: 41.350964 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4