(2H-1,3-benzodioxol-4-ylmethyl)(methyl)[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine

• ChemBase编号: 538497
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(Cc1c2OCOc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1OCO2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N3O2/c1-13-5-3-7-15-18(13)21-17(20-15)9-10-22(2)11-14-6-4-8-16-19(14)24-12-23-16/h3-8H,9-12H2,1-2H3,(H,20,21)
• InChIKey: YIHANXRHQZGLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl)[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl)[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: (1,3-benzodioxol-4-ylmethyl)methyl[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 12.918286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5082838
• LogD (pH = 7.4): 2.6414845
• Log P: 3.3722079
• 摩尔折射率: 92.9583 cm^3
• 极化性: 37.2932 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.39
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5