2-(1H-1,3-benzodiazol-1-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanamide

• ChemBase编号: 452868
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCOc1nonc1C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCOc1nonc1C
• InChI: InChI=1S/C15H17N5O3/c1-10-15(19-23-18-10)22-8-7-16-14(21)11(2)20-9-17-12-5-3-4-6-13(12)20/h3-6,9,11H,7-8H2,1-2H3,(H,16,21)
• InChIKey: RBWIEUOZFCYANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.493359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64058864
• LogD (pH = 7.4): 0.9002788
• Log P: 0.90538365
• 摩尔折射率: 82.9904 cm^3
• 极化性: 32.236736 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.56
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6