N-(2H-1,3-benzodioxol-5-yl)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 435479
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O4/c25-19(21-12-6-7-15-16(10-12)27-11-26-15)24-9-3-5-14(24)18-22-17(23-28-18)13-4-1-2-8-20-13/h1-2,4,6-8,10,14H,3,5,9,11H2,(H,21,25)
• InChIKey: LKNZXDNBUFCZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4056425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.962227
• LogD (pH = 7.4): 2.9622266
• Log P: 2.962227
• 摩尔折射率: 109.8822 cm^3
• 极化性: 37.75889 Å^3
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.41
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 3