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

• ChemBase编号: 428856
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1nnc(o1)C)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C21H20N4O4/c1-13-23-24-20(28-13)12-25(2)21(26)15-6-9-17-18(11-15)29-19(22-17)10-14-4-7-16(27-3)8-5-14/h4-9,11H,10,12H2,1-3H3
• InChIKey: JSVGZRZWSJXOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3197327
• LogD (pH = 7.4): 1.319735
• Log P: 1.3197352
• 摩尔折射率: 106.5266 cm^3
• 极化性: 40.695797 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.92
• LOG S: -3.77
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5