[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 622940
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C19H21ClN2O2/c1-21(8-13-3-4-14-9-22(2)10-15(14)5-13)11-16-6-18-19(7-17(16)20)24-12-23-18/h3-7H,8-12H2,1-2H3
• InChIKey: QZSXJUPVYKVJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17261776
• LogD (pH = 7.4): 2.9643304
• Log P: 3.559018
• 摩尔折射率: 96.8823 cm^3
• 极化性: 37.60706 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.87
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4