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

• ChemBase编号: 424016
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(c[nH]1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C22H22N4O4/c1-13-11-23-20(25-13)12-24-22(27)15-5-6-16-18(10-15)30-21(26-16)9-14-4-7-17(28-2)19(8-14)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: BFESKQBNWGKTLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2145431
• LogD (pH = 7.4): 1.8273315
• Log P: 1.8467835
• 摩尔折射率: 110.2731 cm^3
• 极化性: 43.069336 Å^3
• 极化表面积: 102.27 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: 2.48
• LOG S: -5.19
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 5