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

• ChemBase编号: 319045
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(oc2c1ccc(C(=O)N(CC(c1ccccc1)O)C)c2)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C23H26N2O3/c1-25(15-20(26)16-8-4-2-5-9-16)23(27)18-12-13-19-21(14-18)28-22(24-19)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,20,26H,3,6-7,10-11,15H2,1H3
• InChIKey: DUSABQRSVOQAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-6-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): 3.9485598
• LogD (pH = 7.4): 3.9485629
• Log P: 3.9485629
• 摩尔折射率: 107.8129 cm^3
• 极化性: 42.63762 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: 3.84
• LOG S: -5.59
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5