{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase编号: 511958
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(c(nc2c1cccc2)C)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C19H28N4O/c1-15-19(21-18-7-5-4-6-17(18)20-15)14-22(2)12-16-8-9-23(13-16)10-11-24-3/h4-7,16H,8-14H2,1-3H3
• InChIKey: GXCFWSQCCHHXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9709287
• LogD (pH = 7.4): -0.6889268
• Log P: 1.4907366
• 摩尔折射率: 96.6752 cm^3
• 极化性: 39.28655 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.69
• LOG S: -2.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7