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

• ChemBase编号: 694886
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1occc1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1ccco1
• InChI: InChI=1S/C23H22N2O5/c1-27-19-8-5-15(12-21(19)28-2)13-22-25-18-7-6-16(14-20(18)30-22)23(26)24-10-9-17-4-3-11-29-17/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,24,26)
• InChIKey: ARFGZFQRXMFPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8809206
• LogD (pH = 7.4): 2.8809233
• Log P: 2.8809233
• 摩尔折射率: 110.6561 cm^3
• 极化性: 43.19387 Å^3
• 极化表面积: 86.73 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: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.34
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 6