({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)(1,4-dioxan-2-ylmethyl)amine

• ChemBase编号: 853587
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CNCC1OCCOC1)OCc1ccc(cc1)C
• Canonical SMILES: COc1cc2nc(OCc3ccc(cc3)C)c(cc2cc1OC)CNCC1COCCO1
• InChI: InChI=1S/C25H30N2O5/c1-17-4-6-18(7-5-17)15-32-25-20(13-26-14-21-16-30-8-9-31-21)10-19-11-23(28-2)24(29-3)12-22(19)27-25/h4-7,10-12,21,26H,8-9,13-16H2,1-3H3
• InChIKey: VGKXGYYCOYKGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)(1,4-dioxan-2-ylmethyl)amine
• IUPAC传统名: ({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)(1,4-dioxan-2-ylmethyl)amine
• 别名: ({6,7-dimethoxy-2-[(4-methylbenzyl)oxy]-3-quinolinyl}methyl)(1,4-dioxan-2-ylmethyl)amine

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.5
• 极化表面积: 71.07 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.1293461
• LogD (pH = 7.4): 2.8353038
• Log P: 3.8428786
• 摩尔折射率: 122.3724 cm^3
• 极化性: 49.07725 Å^3
• 极化表面积: 71.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 7