3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 333582
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(nnc(o1)CCC(=O)N(CC1OCCC1)CC)c1sc(cc1)C(=O)C
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C18H23N3O4S/c1-3-21(11-13-5-4-10-24-13)17(23)9-8-16-19-20-18(25-16)15-7-6-14(26-15)12(2)22/h6-7,13H,3-5,8-11H2,1-2H3
• InChIKey: SYPKDJYTAYPBOK-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-ethyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(tetrahydro-2-furanylmethyl)propanamide

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): 0.8104246
• LogD (pH = 7.4): 0.81042475
• Log P: 0.81042475
• 摩尔折射率: 109.1149 cm^3
• 极化性: 37.81288 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: 0.67
• LOG S: -3.08
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7