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

• ChemBase编号: 669208
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cccc2)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1nc2c([nH]1)cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-2-12-25(13-18-21-16-10-6-7-11-17(16)22-18)14-19-23-20(24-26-19)15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,21,22)
• InChIKey: YDQIHDYMLVNTPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9308403
• LogD (pH = 7.4): 4.1923094
• Log P: 4.1969013
• 摩尔折射率: 111.9677 cm^3
• 极化性: 40.153313 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.61
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7