6-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 745561
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c12c(c(CN(CC3(O)CNCCOC3)C)ccc2OC)cccn1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(CC1(O)CNCCOC1)C
• InChI: InChI=1S/C18H25N3O3/c1-21(12-18(22)11-19-8-9-24-13-18)10-14-5-6-16(23-2)17-15(14)4-3-7-20-17/h3-7,19,22H,8-13H2,1-2H3
• InChIKey: YQAKLWDGAQCYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.293413
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.356093
• LogD (pH = 7.4): -1.7286254
• Log P: 0.62515587
• 摩尔折射率: 92.6362 cm^3
• 极化性: 37.834263 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -0.6
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 5