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

• ChemBase编号: 781210
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCOCCC1
• InChI: InChI=1S/C23H26N2O2/c1-17-4-5-19-15-20(16-25-10-3-12-27-13-11-25)23(24-22(19)14-17)18-6-8-21(26-2)9-7-18/h4-9,14-15H,3,10-13,16H2,1-2H3
• InChIKey: AUQJXPYNNAABMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2979742
• LogD (pH = 7.4): 3.012253
• Log P: 4.3025823
• 摩尔折射率: 108.7305 cm^3
• 极化性: 44.83006 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.58
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4