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

• ChemBase编号: 474590
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(nnc(o1)CCC(=O)NCc1nc(c(s1)C)C)c1cscc1
• Canonical SMILES: O=C(NCc1sc(c(n1)C)C)CCc1nnc(o1)c1ccsc1
• InChI: InChI=1S/C15H16N4O2S2/c1-9-10(2)23-14(17-9)7-16-12(20)3-4-13-18-19-15(21-13)11-5-6-22-8-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,20)
• InChIKey: NEOXYGCGRTZOSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3576212
• LogD (pH = 7.4): 1.3582137
• Log P: 1.358222
• 摩尔折射率: 100.0397 cm^3
• 极化性: 33.940395 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.8
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6