N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 316324
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(nnc(o1)CCC(=O)NC(Cn1cncc1)c1ccccc1)c1sc(cc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1ccnc1)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C21H21N5O2S/c1-15-7-8-18(29-15)21-25-24-20(28-21)10-9-19(27)23-17(13-26-12-11-22-14-26)16-5-3-2-4-6-16/h2-8,11-12,14,17H,9-10,13H2,1H3,(H,23,27)
• InChIKey: YTRQUZXBQWDDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.258498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9271408
• LogD (pH = 7.4): 2.3915455
• Log P: 2.4582927
• 摩尔折射率: 122.3076 cm^3
• 极化性: 42.58295 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.71
• LOG S: -5.72
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8