N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 514307
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc(no1)C(C)C)c1cscc1
• Canonical SMILES: O=C(NCc1onc(c1)C(C)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C16H18N4O3S/c1-10(2)13-7-12(23-20-13)8-17-14(21)3-4-15-18-19-16(22-15)11-5-6-24-9-11/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)
• InChIKey: BIAYQPFZELPPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 极化性: 34.065422 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.06839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5084682
• LogD (pH = 7.4): 1.5084697
• Log P: 1.5084707
• 摩尔折射率: 100.9689 cm^3

Provided by Chembridge

• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.67