5,6,7-trimethoxy-N,N-dimethyl-3-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}quinolin-2-amine

• ChemBase编号: 592711
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNC1c2c(CCC1)cccc2)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC1CCCc3c1cccc3)c(n2)N(C)C
• InChI: InChI=1S/C25H31N3O3/c1-28(2)25-17(15-26-20-12-8-10-16-9-6-7-11-18(16)20)13-19-21(27-25)14-22(29-3)24(31-5)23(19)30-4/h6-7,9,11,13-14,20,26H,8,10,12,15H2,1-5H3
• InChIKey: FPXVQEKCZPMINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-N,N-dimethyl-3-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}quinolin-2-amine
• IUPAC传统名: 5,6,7-trimethoxy-N,N-dimethyl-3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]quinolin-2-amine
• 别名: 5,6,7-trimethoxy-N,N-dimethyl-3-[(1,2,3,4-tetrahydro-1-naphthalenylamino)methyl]-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4610863
• LogD (pH = 7.4): 3.197341
• Log P: 4.632003
• 摩尔折射率: 124.1534 cm^3
• 极化性: 48.850296 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.71
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 3