2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 336476
• 分子式: C33H32N2O5S
• 平均质量: 568.68258
• 单一同位素质量: 568.20319313
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2occc2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)Cc1ccco1
• InChI: InChI=1S/C33H32N2O5S/c1-37-26-8-5-7-23(16-26)33-25(15-22-10-12-29(41-4)19-30(22)34-33)20-35(21-28-9-6-14-40-28)32(36)18-24-17-27(38-2)11-13-31(24)39-3/h5-17,19H,18,20-21H2,1-4H3
• InChIKey: AZHOYDRVRSKBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.1049423
• LogD (pH = 7.4): 6.10651
• Log P: 6.10653
• 摩尔折射率: 161.4313 cm^3
• 极化性: 64.97636 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.54
• LOG S: -5.77
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7