5,6,7-trimethoxy-N,N-dimethyl-3-({[1-(naphthalen-1-yl)ethyl]amino}methyl)quinolin-2-amine

• ChemBase编号: 345936
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNC(c1c2c(ccc1)cccc2)C)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC(c1cccc3c1cccc3)C)c(n2)N(C)C
• InChI: InChI=1S/C27H31N3O3/c1-17(20-13-9-11-18-10-7-8-12-21(18)20)28-16-19-14-22-23(29-27(19)30(2)3)15-24(31-4)26(33-6)25(22)32-5/h7-15,17,28H,16H2,1-6H3
• InChIKey: HDONFTRRQHGSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-N,N-dimethyl-3-({[1-(naphthalen-1-yl)ethyl]amino}methyl)quinolin-2-amine
• IUPAC传统名: 5,6,7-trimethoxy-N,N-dimethyl-3-({[1-(naphthalen-1-yl)ethyl]amino}methyl)quinolin-2-amine
• 别名: 5,6,7-trimethoxy-N,N-dimethyl-3-({[1-(1-naphthyl)ethyl]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): 1.8373226
• LogD (pH = 7.4): 3.5131726
• Log P: 5.0492616
• 摩尔折射率: 132.8406 cm^3
• 极化性: 53.54145 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.29
• LOG S: -5.53
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4