2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase编号: 774744
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: n1c(noc1CCNC(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C1CC1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)ccc(c2)Cl)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H16ClN5O2/c17-10-3-4-11-12(7-10)20-13(19-11)8-14(23)18-6-5-15-21-16(22-24-15)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,18,23)(H,19,20)
• InChIKey: AYUBPLZCFJLTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.524073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3694825
• LogD (pH = 7.4): 2.4767945
• Log P: 2.478649
• 摩尔折射率: 88.5557 cm^3
• 极化性: 34.548164 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.29
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6