8-chloro-2-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}methyl)quinolin-4-ol

• ChemBase编号: 384968
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cc(O)c2c(n1)c(Cl)ccc2)CC1CCCO1)C
• InChI: InChI=1S/C19H26ClN3O2/c1-22(2)8-9-23(13-15-5-4-10-25-15)12-14-11-18(24)16-6-3-7-17(20)19(16)21-14/h3,6-7,11,15H,4-5,8-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: PTEUVAOLQDQZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-chloro-2-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}methyl)quinolin-4-ol
• 别名: 8-chloro-2-{[[2-(dimethylamino)ethyl](tetrahydrofuran-2-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.97859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36287117
• LogD (pH = 7.4): 1.1831131
• Log P: 2.4978774
• 摩尔折射率: 101.0593 cm^3
• 极化性: 40.86432 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.45
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7