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

• ChemBase编号: 520633
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: n1c(oc2c1ccc(C(=O)NCCOC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22N2O5/c1-24-9-8-21-20(23)14-5-6-15-17(12-14)27-19(22-15)11-13-4-7-16(25-2)18(10-13)26-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,23)
• InChIKey: ZIHWPBJITUMWLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.429129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9892657
• LogD (pH = 7.4): 1.9892682
• Log P: 1.9892683
• 摩尔折射率: 99.8307 cm^3
• 极化性: 39.273632 Å^3
• 极化表面积: 82.82 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: 2.25
• LOG S: -4.1
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5