1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 523471
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: c1(nnc(o1)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1)c1cscc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1nnc(o1)c1cscc1)OC
• InChI: InChI=1S/C21H23N3O4S/c1-26-16-3-4-18(27-2)17(11-16)14-7-9-24(12-14)20(25)6-5-19-22-23-21(28-19)15-8-10-29-13-15/h3-4,8,10-11,13-14H,5-7,9,12H2,1-2H3
• InChIKey: QRNNNCYJMHHBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-(3-thienyl)-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9374664
• LogD (pH = 7.4): 1.9374665
• Log P: 1.9374665
• 摩尔折射率: 121.1746 cm^3
• 极化性: 42.422802 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -4.56
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5