2-[(3,4-dimethoxyphenyl)methyl]-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 514344
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: n1c(oc2c1ccc(C(=O)NCC1CCOCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C23H26N2O5/c1-27-19-6-3-16(11-21(19)28-2)12-22-25-18-5-4-17(13-20(18)30-22)23(26)24-14-15-7-9-29-10-8-15/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,24,26)
• InChIKey: JBQPEILXLAJHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.457018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.458028
• LogD (pH = 7.4): 2.4580305
• Log P: 2.4580307
• 摩尔折射率: 112.0807 cm^3
• 极化性: 44.06598 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.79
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5