N-(2-hydroxy-2-phenylethyl)-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 478912
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1c(oc2c1ccc(C(=O)N(CC(c1ccccc1)O)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C20H22N2O4/c1-22(13-17(23)14-6-4-3-5-7-14)20(24)15-8-9-16-18(12-15)26-19(21-16)10-11-25-2/h3-9,12,17,23H,10-11,13H2,1-2H3
• InChIKey: LEFPEFQVBKUYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8979491
• LogD (pH = 7.4): 1.8979518
• Log P: 1.897952
• 摩尔折射率: 97.7635 cm^3
• 极化性: 38.529583 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.73
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6