[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 459090
• 分子式: C16H17ClN2O2
• 平均质量: 304.77138
• 单一同位素质量: 304.09785547
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H17ClN2O2/c1-11-7-18-4-3-12(11)8-19(2)9-13-5-15-16(6-14(13)17)21-10-20-15/h3-7H,8-10H2,1-2H3
• InChIKey: BHJUIFFQEFPZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 摩尔折射率: 82.6693 cm^3
• 极化性: 32.165062 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7179374
• LogD (pH = 7.4): 3.0363953
• Log P: 3.1621428

Provided by Chembridge

• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -1.72