3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline

• ChemBase编号: 379889
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(CC1)COC)c1ccc(cc1)OC
• Canonical SMILES: COCC1CCN(C1)Cc1cc2ccc(cc2nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H28N2O2/c1-17-4-5-20-13-21(15-26-11-10-18(14-26)16-27-2)24(25-23(20)12-17)19-6-8-22(28-3)9-7-19/h4-9,12-13,18H,10-11,14-16H2,1-3H3
• InChIKey: NQZJUSHLXIPNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline
• IUPAC传统名: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-2-(4-methoxyphenyl)-7-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0431311
• LogD (pH = 7.4): 2.1179667
• Log P: 4.479898
• 摩尔折射率: 113.3843 cm^3
• 极化性: 46.6771 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.99
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6