N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,3,4-trimethoxybenzamide

• ChemBase编号: 487952
• 分子式: C28H31N3O5S
• 平均质量: 521.62784
• 单一同位素质量: 521.19844211
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)N(C)C)Cc2occc2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(c(c1OC)OC)OC)Cc1ccco1)N(C)C
• InChI: InChI=1S/C28H31N3O5S/c1-30(2)27-19(14-18-9-10-21(37-6)15-23(18)29-27)16-31(17-20-8-7-13-36-20)28(32)22-11-12-24(33-3)26(35-5)25(22)34-4/h7-15H,16-17H2,1-6H3
• InChIKey: PVIXVFFDZHCEPG-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)-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,3,4-trimethoxybenzamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6333566
• LogD (pH = 7.4): 4.7933016
• Log P: 4.7957907
• 摩尔折射率: 147.3578 cm^3
• 极化性: 56.76038 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.79
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5