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

• ChemBase编号: 383693
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: n1c(oc2c1cc(C(=O)N(CC(c1ccccc1)O)C)cc2)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)CC(c1ccccc1)O
• InChI: InChI=1S/C20H22N2O3/c1-13(2)19-21-16-11-15(9-10-18(16)25-19)20(24)22(3)12-17(23)14-7-5-4-6-8-14/h4-11,13,17,23H,12H2,1-3H3
• InChIKey: GJOPPDRPEAQERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-isopropyl-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2-isopropyl-N-methyl-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): 3.0785818
• LogD (pH = 7.4): 3.0785828
• Log P: 3.0785828
• 摩尔折射率: 95.8121 cm^3
• 极化性: 37.83939 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.68
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4