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

• ChemBase编号: 842793
• 分子式: C24H21FN2O3
• 平均质量: 404.4335432
• 单一同位素质量: 404.15362076
• SMILES: n1c(oc2c1cc(C(=O)N(CCC(c1ccccc1)O)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c(o1)ccc(c2)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C24H21FN2O3/c1-27(13-12-21(28)16-6-3-2-4-7-16)24(29)18-10-11-22-20(15-18)26-23(30-22)17-8-5-9-19(25)14-17/h2-11,14-15,21,28H,12-13H2,1H3
• InChIKey: NDFXQVZBLWMMRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9394276
• LogD (pH = 7.4): 3.9394279
• Log P: 3.9394279
• 摩尔折射率: 122.3534 cm^3
• 极化性: 44.162792 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.13
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6