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

• ChemBase编号: 598059
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c1(nc2c(o1)cc(C(=O)N(CC(c1ccccc1)O)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C24H22N2O4/c1-26(15-21(27)16-7-4-3-5-8-16)24(28)18-11-12-20-22(14-18)30-23(25-20)17-9-6-10-19(13-17)29-2/h3-14,21,27H,15H2,1-2H3
• InChIKey: NSYMQUHKYNKETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2-(3-methoxyphenyl)-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): 3.5790942
• LogD (pH = 7.4): 3.579095
• Log P: 3.579095
• 摩尔折射率: 123.7348 cm^3
• 极化性: 45.19819 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.21
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5