N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 730300
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nnc(o1)CCC(=O)NCC1CN(C(=O)C1)CC)c1sc(cc1)C
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-21-10-12(8-16(21)23)9-18-14(22)6-7-15-19-20-17(24-15)13-5-4-11(2)25-13/h4-5,12H,3,6-10H2,1-2H3,(H,18,22)
• InChIKey: CJYADOSYLKBKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.177704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25642818
• LogD (pH = 7.4): 0.2564283
• Log P: 0.2564283
• 摩尔折射率: 106.0277 cm^3
• 极化性: 36.329163 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.23
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6