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

• ChemBase编号: 559020
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1cc(OC)ccc1)C)c1sc(cc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C20H21N3O4S/c1-13(24)16-7-8-17(28-16)20-22-21-18(27-20)9-10-19(25)23(2)12-14-5-4-6-15(11-14)26-3/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: XPCLEJLRKJAORX-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-[(3-methoxyphenyl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylpropanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(3-methoxybenzyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6018295
• LogD (pH = 7.4): 1.6018295
• Log P: 1.6018296
• 摩尔折射率: 117.1874 cm^3
• 极化性: 40.71487 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -3.7
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7