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

• ChemBase编号: 426440
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: n1c(oc2c1ccc(C(=O)NC1C(=O)OCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCOC1=O
• InChI: InChI=1S/C21H20N2O6/c1-26-16-6-3-12(9-18(16)27-2)10-19-22-14-5-4-13(11-17(14)29-19)20(24)23-15-7-8-28-21(15)25/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: MGRHTDQGIVQILK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7605097
• LogD (pH = 7.4): 1.7605121
• Log P: 1.7605122
• 摩尔折射率: 102.2826 cm^3
• 极化性: 40.487415 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.69
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4