N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 314767
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1occc1)CC#CC)c1sc(cc1)C
• Canonical SMILES: CC#CCN(C(=O)CCc1nnc(o1)c1ccc(s1)C)Cc1ccco1
• InChI: InChI=1S/C19H19N3O3S/c1-3-4-11-22(13-15-6-5-12-24-15)18(23)10-9-17-20-21-19(25-17)16-8-7-14(2)26-16/h5-8,12H,9-11,13H2,1-2H3
• InChIKey: WOYJHIUNAAKBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-2-butyn-1-yl-N-(2-furylmethyl)-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8400345
• LogD (pH = 7.4): 2.8400345
• Log P: 2.8400345
• 摩尔折射率: 111.0655 cm^3
• 极化性: 37.494026 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.37
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 8