N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 447092
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H13N5O3/c1-20-7-11-17-10(18-21-11)6-14-13(19)12-15-8-4-2-3-5-9(8)16-12/h2-5H,6-7H2,1H3,(H,14,19)(H,15,16)
• InChIKey: ACPBCNMBUNLJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.817072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7020603
• LogD (pH = 7.4): 0.6884468
• Log P: 0.7024256
• 摩尔折射率: 74.0543 cm^3
• 极化性: 28.456371 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.76
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5