3-[(5,8-dimethoxy-4-methylquinolin-2-yl)(methyl)amino]propan-1-ol

• ChemBase编号: 408298
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: n1c2c(c(cc1N(CCCO)C)C)c(ccc2OC)OC
• Canonical SMILES: OCCCN(c1cc(C)c2c(n1)c(OC)ccc2OC)C
• InChI: InChI=1S/C16H22N2O3/c1-11-10-14(18(2)8-5-9-19)17-16-13(21-4)7-6-12(20-3)15(11)16/h6-7,10,19H,5,8-9H2,1-4H3
• InChIKey: MTLYJADRWSJHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)(methyl)amino]propan-1-ol
• IUPAC传统名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)(methyl)amino]propan-1-ol
• 别名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)(methyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.129887
• LogD (pH = 7.4): 2.3965578
• Log P: 2.4013383
• 摩尔折射率: 83.8467 cm^3
• 极化性: 32.864597 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.27
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6