(1,4-dioxan-2-ylmethyl)(methyl)({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine

• ChemBase编号: 326554
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(c(nc2c(c1)cc(cc2)C)OCc1c(C)cccc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1OCc1ccccc1C)CC1COCCO1
• InChI: InChI=1S/C25H30N2O3/c1-18-8-9-24-21(12-18)13-22(14-27(3)15-23-17-28-10-11-29-23)25(26-24)30-16-20-7-5-4-6-19(20)2/h4-9,12-13,23H,10-11,14-17H2,1-3H3
• InChIKey: VBZXEHFTGXVHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl)({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl)({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl({6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1550145
• LogD (pH = 7.4): 4.751206
• Log P: 5.0546904
• 摩尔折射率: 119.7819 cm^3
• 极化性: 47.683144 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.15
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7