2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 613715
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: n1c(oc2c1ccc(C(=O)NCc1onc(c1)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C21H19N3O4/c1-13-9-17(28-24-13)12-22-21(25)15-5-8-18-19(11-15)27-20(23-18)10-14-3-6-16(26-2)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,22,25)
• InChIKey: OIRRLBNRSNJFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(4-methoxybenzyl)-N-[(3-methyl-5-isoxazolyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.334298
• LogD (pH = 7.4): 2.3343048
• Log P: 2.3343048
• 摩尔折射率: 102.8476 cm^3
• 极化性: 39.714024 Å^3
• 极化表面积: 90.39 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: 1
• Log P: 2.89
• LOG S: -5.32
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5