5-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 492079
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O3S/c1-20(16(21)14-19-18-13(23-14)9-22-2)8-12-10-24-15(17-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: XOEUUEQDQKJNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0685663
• LogD (pH = 7.4): 1.0686728
• Log P: 1.0686741
• 摩尔折射率: 100.6271 cm^3
• 极化性: 34.04646 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.26
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6