2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 379459
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1nc2ccccc2nc1C)OC
• InChI: InChI=1S/C22H25N3O2/c1-15-21(24-20-7-5-4-6-19(20)23-15)14-25-11-10-16(13-25)18-12-17(26-2)8-9-22(18)27-3/h4-9,12,16H,10-11,13-14H2,1-3H3
• InChIKey: SNMUSKMWYSXACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5544445
• LogD (pH = 7.4): 2.320865
• Log P: 3.042549
• 摩尔折射率: 105.0964 cm^3
• 极化性: 42.402077 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.38
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5