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

• ChemBase编号: 726971
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(CC(c1ccccc1)O)C)c2
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C26H26N2O3/c1-28(18-23(29)20-12-6-3-7-13-20)26(30)21-15-16-24-22(17-21)27-25(31-24)14-8-11-19-9-4-2-5-10-19/h2-7,9-10,12-13,15-17,23,29H,8,11,14,18H2,1H3
• InChIKey: NGLJSHZWOAJYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(3-phenylpropyl)-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): 4.5585365
• LogD (pH = 7.4): 4.558538
• Log P: 4.558538
• 摩尔折射率: 120.5346 cm^3
• 极化性: 47.37554 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.23
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 8