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

• ChemBase编号: 449916
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ncc(nc1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C23H22N4O4/c1-14-11-25-17(12-24-14)13-26-23(28)16-5-6-18-20(10-16)31-22(27-18)9-15-4-7-19(29-2)21(8-15)30-3/h4-8,10-12H,9,13H2,1-3H3,(H,26,28)
• InChIKey: QBAZDQNPDBGIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5381964
• LogD (pH = 7.4): 1.5382138
• Log P: 1.5382141
• 摩尔折射率: 113.1553 cm^3
• 极化性: 44.459038 Å^3
• 极化表面积: 99.37 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: 2.43
• LOG S: -5.31
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 5