N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 845928
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nonc1C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cc1nonc1C)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-11-16(21-25-20-11)9-17(23)19-14-8-18(24)22(10-14)15-6-12-4-2-3-5-13(12)7-15/h2-5,14-15H,6-10H2,1H3,(H,19,23)
• InChIKey: BSXWRWVVXHNKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.829429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4902309
• LogD (pH = 7.4): 0.49023092
• Log P: 0.49023092
• 摩尔折射率: 91.1228 cm^3
• 极化性: 34.380207 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4