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

• ChemBase编号: 346438
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: n1c(oc2c1ccc(C(=O)N(CCO)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H22N2O5/c1-22(8-9-23)20(24)14-5-6-15-17(12-14)27-19(21-15)11-13-4-7-16(25-2)18(10-13)26-3/h4-7,10,12,23H,8-9,11H2,1-3H3
• InChIKey: QAZPDXBUVRFPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5698154
• LogD (pH = 7.4): 1.5698178
• Log P: 1.5698178
• 摩尔折射率: 99.9762 cm^3
• 极化性: 39.20192 Å^3
• 极化表面积: 85.03 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: 1.6
• LOG S: -3.37
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5