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

• ChemBase编号: 594747
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1cc(NC(=O)c2c(OC)cccc2)ccc1
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1cccc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C21H21N3O5/c1-13-17(12-27-2)19(24-29-13)21(26)23-15-8-6-7-14(11-15)22-20(25)16-9-4-5-10-18(16)28-3/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: JQUARAMCWHBOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.474598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8250735
• LogD (pH = 7.4): 2.8247306
• Log P: 2.825078
• 摩尔折射率: 111.375 cm^3
• 极化性: 40.236015 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.56
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7