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

• ChemBase编号: 736674
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: n1c(oc2c1ccc(C(=O)NCCCOc1cnccc1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C25H25N3O5/c1-30-21-9-6-17(13-23(21)31-2)14-24-28-20-8-7-18(15-22(20)33-24)25(29)27-11-4-12-32-19-5-3-10-26-16-19/h3,5-10,13,15-16H,4,11-12,14H2,1-2H3,(H,27,29)
• InChIKey: SUCPFOBTJCRCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4527202
• LogD (pH = 7.4): 2.521608
• Log P: 2.5225806
• 摩尔折射率: 122.0479 cm^3
• 极化性: 47.95007 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.46
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8