2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 509755
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: n1c(oc2c1ccc(C(=O)NCCOc1cnccc1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C24H23N3O5/c1-29-20-8-5-16(12-22(20)30-2)13-23-27-19-7-6-17(14-21(19)32-23)24(28)26-10-11-31-18-4-3-9-25-15-18/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,26,28)
• InChIKey: PQWVWRVRCLMQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-[2-(3-pyridinyloxy)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.42886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.393336
• LogD (pH = 7.4): 2.4616573
• Log P: 2.462621
• 摩尔折射率: 117.1825 cm^3
• 极化性: 46.11029 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.1
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7