(1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 449008
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cccc2)C)c1ccccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-23(11-16-19-14-9-5-6-10-15(14)20-16)12-17-21-18(22-24-17)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,20)
• InChIKey: YDQQXDOFFZJBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0781012
• LogD (pH = 7.4): 3.4583063
• Log P: 3.4660537
• 摩尔折射率: 102.805 cm^3
• 极化性: 36.69714 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.62
• LOG S: -3.12
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5