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

• ChemBase编号: 344074
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: n1c(noc1CCNC(=O)Cc1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H17N3O4/c20-14(8-10-1-4-12-13(7-10)22-9-21-12)17-6-5-15-18-16(19-23-15)11-2-3-11/h1,4,7,11H,2-3,5-6,8-9H2,(H,17,20)
• InChIKey: OWRYRXXBEZUFQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.577558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8806868
• LogD (pH = 7.4): 1.8806868
• Log P: 1.8806868
• 摩尔折射率: 81.1301 cm^3
• 极化性: 30.869905 Å^3
• 极化表面积: 86.48 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: 0.24
• LOG S: -3.02
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6