2-(3,4-dimethoxyphenyl)-7-methyl-3-(1,4-oxazepan-4-ylmethyl)quinoline

• ChemBase编号: 856293
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCCOCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc2cc(C)ccc2cc1CN1CCOCCC1
• InChI: InChI=1S/C24H28N2O3/c1-17-5-6-18-14-20(16-26-9-4-11-29-12-10-26)24(25-21(18)13-17)19-7-8-22(27-2)23(15-19)28-3/h5-8,13-15H,4,9-12,16H2,1-3H3
• InChIKey: MQMBKMKQUKDHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1989785
• LogD (pH = 7.4): 2.9330037
• Log P: 4.1449113
• 摩尔折射率: 115.1937 cm^3
• 极化性: 47.30231 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.51
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5