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

• ChemBase编号: 383516
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nnc(o1)CCC(=O)N(CCc1ccccc1)C)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H21N3O3S/c1-14(24)16-8-9-17(27-16)20-22-21-18(26-20)10-11-19(25)23(2)13-12-15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3
• InChIKey: QMFQTFFHONTYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.048162
• LogD (pH = 7.4): 2.048162
• Log P: 2.048162
• 摩尔折射率: 115.4792 cm^3
• 极化性: 40.016937 Å^3
• 极化表面积: 76.3 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: 1.28
• LOG S: -4.34
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8