(1,4-dioxan-2-ylmethyl)[(6-ethoxyquinolin-2-yl)methyl]methylamine

• ChemBase编号: 669851
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN(CC1OCCOC1)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN(CC1COCCO1)C
• InChI: InChI=1S/C18H24N2O3/c1-3-22-16-6-7-18-14(10-16)4-5-15(19-18)11-20(2)12-17-13-21-8-9-23-17/h4-7,10,17H,3,8-9,11-13H2,1-2H3
• InChIKey: HKHHVIKBBYNRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)[(6-ethoxyquinolin-2-yl)methyl]methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(6-ethoxyquinolin-2-yl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[(6-ethoxyquinolin-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36484724
• LogD (pH = 7.4): 1.9006139
• Log P: 2.147197
• 摩尔折射率: 88.9998 cm^3
• 极化性: 36.377136 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.4
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6