N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 666103
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(nc(sc1C)C)C(NC(=O)CCc1nnc(o1)CCCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2S/c1-14(21-15(2)28-16(3)23-21)22-18(26)12-13-20-25-24-19(27-20)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,22,26)
• InChIKey: HGHVBZYSBQDGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.069129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.964998
• LogD (pH = 7.4): 2.9682732
• Log P: 2.9683158
• 摩尔折射率: 110.6908 cm^3
• 极化性: 41.725323 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.25
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9