2-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 460541
• 分子式: C21H24N2O6
• 平均质量: 400.42506
• 单一同位素质量: 400.1634365
• SMILES: n1c(oc2c1ccc(C(=O)NCc1cc(c(c(c1)OC)OC)OC)c2)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H24N2O6/c1-25-8-7-19-23-15-6-5-14(11-16(15)29-19)21(24)22-12-13-9-17(26-2)20(28-4)18(10-13)27-3/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,24)
• InChIKey: HEDGCKGQODOHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-(3,4,5-trimethoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8315941
• LogD (pH = 7.4): 1.831597
• Log P: 1.831597
• 摩尔折射率: 106.2939 cm^3
• 极化性: 41.807396 Å^3
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.35
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 5