6,7-dimethoxy-2-(3-methoxyphenyl)-3-(1,4-oxazepan-4-ylmethyl)quinoline

• ChemBase编号: 767831
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1CCCOCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN1CCCOCC1)OC
• InChI: InChI=1S/C24H28N2O4/c1-27-20-7-4-6-17(13-20)24-19(16-26-8-5-10-30-11-9-26)12-18-14-22(28-2)23(29-3)15-21(18)25-24/h4,6-7,12-15H,5,8-11,16H2,1-3H3
• InChIKey: ZQCBDDWKERLLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(3-methoxyphenyl)-3-(1,4-oxazepan-4-ylmethyl)quinoline
• IUPAC传统名: 6,7-dimethoxy-2-(3-methoxyphenyl)-3-(1,4-oxazepan-4-ylmethyl)quinoline
• 别名: 6,7-dimethoxy-2-(3-methoxyphenyl)-3-(1,4-oxazepan-4-ylmethyl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6067831
• LogD (pH = 7.4): 2.360189
• Log P: 3.4738183
• 摩尔折射率: 116.6157 cm^3
• 极化性: 48.018726 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.69
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6