2-(3-fluorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 857271
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: n1c(oc2c1cc(C(=O)NC(Cc1ncccc1C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F
• InChI: InChI=1S/C23H20FN3O2/c1-14-5-4-10-25-19(14)11-15(2)26-22(28)16-8-9-21-20(13-16)27-23(29-21)17-6-3-7-18(24)12-17/h3-10,12-13,15H,11H2,1-2H3,(H,26,28)
• InChIKey: PUEDQWBVAOBKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.187653
• LogD (pH = 7.4): 4.31502
• Log P: 4.3169355
• 摩尔折射率: 118.1091 cm^3
• 极化性: 42.571915 Å^3
• 极化表面积: 68.02 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: 4.3
• LOG S: -6.47
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5