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

• ChemBase编号: 339834
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c12c(CN(Cc3n(ccn3)CC)C)cccc1non2
• Canonical SMILES: CCn1ccnc1CN(Cc1cccc2c1non2)C
• InChI: InChI=1S/C14H17N5O/c1-3-19-8-7-15-13(19)10-18(2)9-11-5-4-6-12-14(11)17-20-16-12/h4-8H,3,9-10H2,1-2H3
• InChIKey: FVSKZRSLCGNFBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2589977
• LogD (pH = 7.4): 1.4170593
• Log P: 1.5243188
• 摩尔折射率: 77.2172 cm^3
• 极化性: 30.026484 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.83
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5