N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 314009
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: n1c(oc2c1cc(C(=O)N(CC(c1ccccc1)O)C)cc2)CCc1ccccc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)C
• InChI: InChI=1S/C25H24N2O3/c1-27(17-22(28)19-10-6-3-7-11-19)25(29)20-13-14-23-21(16-20)26-24(30-23)15-12-18-8-4-2-5-9-18/h2-11,13-14,16,22,28H,12,15,17H2,1H3
• InChIKey: AIUVWVYFTAPJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.113968
• LogD (pH = 7.4): 4.1139693
• Log P: 4.1139693
• 摩尔折射率: 115.9336 cm^3
• 极化性: 45.529873 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.82
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7