5,6,7-trimethoxy-N,N-dimethyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-amine

• ChemBase编号: 646517
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCc1sccc1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1cccs1)c(n2)N(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-23(2)20-13(11-21-12-14-7-6-8-27-14)9-15-16(22-20)10-17(24-3)19(26-5)18(15)25-4/h6-10,21H,11-12H2,1-5H3
• InChIKey: MOHLINCQJOYRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-N,N-dimethyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-amine
• IUPAC传统名: 5,6,7-trimethoxy-N,N-dimethyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-amine
• 别名: 5,6,7-trimethoxy-N,N-dimethyl-3-{[(2-thienylmethyl)amino]methyl}-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7754005
• LogD (pH = 7.4): 2.6999776
• Log P: 3.5560913
• 摩尔折射率: 108.8615 cm^3
• 极化性: 42.759792 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.21
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4