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

• ChemBase编号: 383856
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: n1c(oc2c1ccc(C(=O)NCc1onc(c1)CC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C23H23N3O5/c1-4-16-12-17(31-26-16)13-24-23(27)15-6-7-18-20(11-15)30-22(25-18)10-14-5-8-19(28-2)21(9-14)29-3/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,27)
• InChIKey: XUQVUFKZFCKHER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8771636
• LogD (pH = 7.4): 2.8771694
• Log P: 2.8771694
• 摩尔折射率: 113.9377 cm^3
• 极化性: 44.08357 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.64
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 5