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

• ChemBase编号: 854348
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1noc(c1)C)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C21H19N3O4/c1-13-9-16(23-28-13)12-24(2)21(25)15-7-8-18-19(11-15)27-20(22-18)14-5-4-6-17(10-14)26-3/h4-11H,12H2,1-3H3
• InChIKey: XZEZXNKFGGIXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8550065
• LogD (pH = 7.4): 2.8550086
• Log P: 2.8550086
• 摩尔折射率: 113.8418 cm^3
• 极化性: 40.47537 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5