N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,5-dimethoxybenzamide

• ChemBase编号: 514810
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1c(ccc(c1)OC)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)SC)Cc1ccco1)OC
• InChI: InChI=1S/C27H29N3O4S/c1-29(2)26-19(13-18-8-10-22(35-5)15-24(18)28-26)16-30(17-21-7-6-12-34-21)27(31)23-14-20(32-3)9-11-25(23)33-4/h6-15H,16-17H2,1-5H3
• InChIKey: NPEAFPNCTSFVPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.791028
• LogD (pH = 7.4): 4.950973
• Log P: 4.9534616
• 摩尔折射率: 140.8946 cm^3
• 极化性: 54.239525 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.32
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5