2-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 400049
• 分子式: C20H16FN3O3
• 平均质量: 365.3577432
• 单一同位素质量: 365.11756961
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1noc(c1)C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c(o1)ccc(c2)C(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C20H16FN3O3/c1-12-8-16(23-27-12)11-24(2)20(25)14-6-7-18-17(10-14)22-19(26-18)13-4-3-5-15(21)9-13/h3-10H,11H2,1-2H3
• InChIKey: GNOMNOQPSVVXOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1553802
• LogD (pH = 7.4): 3.1553817
• Log P: 3.1553817
• 摩尔折射率: 107.595 cm^3
• 极化性: 37.62451 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4