(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 382204
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12c(CN(CCCc3n(ccn3)C)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)CCCc1nccn1C
• InChI: InChI=1S/C15H19N5O/c1-19(9-4-7-14-16-8-10-20(14)2)11-12-5-3-6-13-15(12)18-21-17-13/h3,5-6,8,10H,4,7,9,11H2,1-2H3
• InChIKey: SDTOARGPAKWPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.515769
• LogD (pH = 7.4): -0.43040794
• Log P: 1.6931849
• 摩尔折射率: 81.923 cm^3
• 极化性: 31.793358 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.67
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6