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

• ChemBase编号: 783552
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: n1c(oc2c1ccc(C(=O)NCc1onc(c1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C22H21N3O5/c1-13-8-16(30-25-13)12-23-22(26)15-5-6-17-19(11-15)29-21(24-17)10-14-4-7-18(27-2)20(9-14)28-3/h4-9,11H,10,12H2,1-3H3,(H,23,26)
• InChIKey: MISRQWGVOKKNJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1766267
• LogD (pH = 7.4): 2.1766334
• Log P: 2.1766336
• 摩尔折射率: 109.3108 cm^3
• 极化性: 42.24698 Å^3
• 极化表面积: 99.62 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: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.27
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 5