(2,1,3-benzoxadiazol-5-ylmethyl)[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 822424
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)c(cc2)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H19N5O/c1-11-4-6-15-18(12(11)2)20-17(19-15)10-23(3)9-13-5-7-14-16(8-13)22-24-21-14/h4-8H,9-10H2,1-3H3,(H,19,20)
• InChIKey: DCIWSSTUVQQEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 12.074332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.876592
• LogD (pH = 7.4): 3.2260904
• Log P: 3.3754058
• 摩尔折射率: 93.61 cm^3
• 极化性: 37.4876 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.83
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4