3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 527798
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(c2nnc(o2)CCC(=O)NCC2(c3ccccc3)CCOCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-16-14-19(17(2)29-16)22-26-25-21(30-22)9-8-20(27)24-15-23(10-12-28-13-11-23)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3,(H,24,27)
• InChIKey: BDXSJBSJXCXMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8170764
• LogD (pH = 7.4): 1.8170766
• Log P: 1.8170766
• 摩尔折射率: 124.7375 cm^3
• 极化性: 43.47382 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.185161

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -5.23
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7