(1,4-dioxan-2-ylmethyl)(methyl)[(2,5,7-trimethylquinolin-4-yl)methyl]amine

• ChemBase编号: 567359
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12nc(cc(c1c(cc(c2)C)C)CN(CC1OCCOC1)C)C
• Canonical SMILES: CN(Cc1cc(C)nc2c1c(C)cc(c2)C)CC1OCCOC1
• InChI: InChI=1S/C19H26N2O2/c1-13-7-14(2)19-16(9-15(3)20-18(19)8-13)10-21(4)11-17-12-22-5-6-23-17/h7-9,17H,5-6,10-12H2,1-4H3
• InChIKey: OZHZBMUAPNWEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl)[(2,5,7-trimethylquinolin-4-yl)methyl]amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl)[(2,5,7-trimethylquinolin-4-yl)methyl]amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[(2,5,7-trimethyl-4-quinolinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0174413
• LogD (pH = 7.4): 1.7442343
• Log P: 3.0248013
• 摩尔折射率: 92.9841 cm^3
• 极化性: 37.33068 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.7
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4