N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 746686
• 分子式: C16H17N3O3S2
• 平均质量: 363.45448
• 单一同位素质量: 363.07113342
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1sccc1)CCO)c1cscc1
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)c1ccsc1)Cc1cccs1
• InChI: InChI=1S/C16H17N3O3S2/c20-7-6-19(10-13-2-1-8-24-13)15(21)4-3-14-17-18-16(22-14)12-5-9-23-11-12/h1-2,5,8-9,11,20H,3-4,6-7,10H2
• InChIKey: FYDIOTFUVNWCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-N-(2-thienylmethyl)-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.573526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2954872
• LogD (pH = 7.4): 1.2954872
• Log P: 1.2954872
• 摩尔折射率: 103.9354 cm^3
• 极化性: 35.595707 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 0.57
• LOG S: -3.57
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8