2-(furan-2-yl)-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 818858
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(N1C(c2occc2)CCC1)Nc1cc(c2nnc(o2)C)ccc1C
• Canonical SMILES: O=C(N1CCCC1c1ccco1)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C19H20N4O3/c1-12-7-8-14(18-22-21-13(2)26-18)11-15(12)20-19(24)23-9-3-5-16(23)17-6-4-10-25-17/h4,6-8,10-11,16H,3,5,9H2,1-2H3,(H,20,24)
• InChIKey: HQTJMDKDSJIGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(2-furyl)-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.184101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.217743
• LogD (pH = 7.4): 2.2177424
• Log P: 2.2177432
• 摩尔折射率: 109.1149 cm^3
• 极化性: 36.530663 Å^3
• 极化表面积: 84.4 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.82
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3