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

• ChemBase编号: 478633
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(C(=O)Nc2cc(NC(=O)c3c(OC)cccc3)ccc2)nonc1C
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)c1nonc1C
• InChI: InChI=1S/C18H16N4O4/c1-11-16(22-26-21-11)18(24)20-13-7-5-6-12(10-13)19-17(23)14-8-3-4-9-15(14)25-2/h3-10H,1-2H3,(H,19,23)(H,20,24)
• InChIKey: MDYBJZAJBHSFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxybenzamido)phenyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[3-(2-methoxybenzamido)phenyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{3-[(2-methoxybenzoyl)amino]phenyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.855353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1053917
• LogD (pH = 7.4): 2.1039665
• Log P: 2.1054099
• 摩尔折射率: 98.1783 cm^3
• 极化性: 35.013332 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.06
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5