2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 739369
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12c(nc(cc1O)CN(CC1CC1)CCOC)c(cc(c2)C)C
• Canonical SMILES: COCCN(Cc1cc(O)c2c(n1)c(C)cc(c2)C)CC1CC1
• InChI: InChI=1S/C19H26N2O2/c1-13-8-14(2)19-17(9-13)18(22)10-16(20-19)12-21(6-7-23-3)11-15-4-5-15/h8-10,15H,4-7,11-12H2,1-3H3,(H,20,22)
• InChIKey: PCCQABXHIZHJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.553289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3934275
• LogD (pH = 7.4): 3.1040838
• Log P: 3.6106484
• 摩尔折射率: 93.0486 cm^3
• 极化性: 37.322548 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.23
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7