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

• ChemBase编号: 498608
• 分子式: C22H22N4O5
• 平均质量: 422.43388
• 单一同位素质量: 422.15901982
• SMILES: c1(nonc1C)CN(C(=O)c1cc2oc(nc2cc1)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C22H22N4O5/c1-13-17(25-31-24-13)12-26(2)22(27)15-6-7-16-19(11-15)30-21(23-16)10-14-5-8-18(28-3)20(9-14)29-4/h5-9,11H,10,12H2,1-4H3
• InChIKey: RKIMRIXKKOFUFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7860779
• LogD (pH = 7.4): 1.7860802
• Log P: 1.7860804
• 摩尔折射率: 112.7364 cm^3
• 极化性: 43.23702 Å^3
• 极化表面积: 103.72 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: 8
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.08
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 5