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

• ChemBase编号: 538288
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(oc(nn1)c1ccc(NC(=O)N2CC(CC2)COC)cc1)c1occc1
• Canonical SMILES: COCC1CCN(C1)C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccco1
• InChI: InChI=1S/C19H20N4O4/c1-25-12-13-8-9-23(11-13)19(24)20-15-6-4-14(5-7-15)17-21-22-18(27-17)16-3-2-10-26-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: XDZFYVNJQVLFKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4347645
• LogD (pH = 7.4): 1.4347626
• Log P: 1.4347645
• 摩尔折射率: 121.5045 cm^3
• 极化性: 38.08766 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5