N,N,7-trimethyl-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-amine

• ChemBase编号: 411092
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCc1cc(c(c(c1)OC)OC)OC)N(C)C
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2N(C)C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H29N3O3/c1-15-7-8-17-12-18(23(26(2)3)25-19(17)9-15)14-24-13-16-10-20(27-4)22(29-6)21(11-16)28-5/h7-12,24H,13-14H2,1-6H3
• InChIKey: MOMVLZJDCUDDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,7-trimethyl-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-amine
• IUPAC传统名: N,N,7-trimethyl-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-amine
• 别名: N,N,7-trimethyl-3-{[(3,4,5-trimethoxybenzyl)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): 1.520466
• LogD (pH = 7.4): 3.2787168
• Log P: 4.1566315
• 摩尔折射率: 117.0128 cm^3
• 极化性: 45.89567 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: -4.67
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4