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

• ChemBase编号: 545737
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1ncc(cc1)CC)C)cc2)c1cc(F)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F)C
• InChI: InChI=1S/C23H20FN3O2/c1-3-15-7-9-19(25-13-15)14-27(2)23(28)17-8-10-21-20(12-17)26-22(29-21)16-5-4-6-18(24)11-16/h4-13H,3,14H2,1-2H3
• InChIKey: DPCOHTIQFHERSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-(3-fluorophenyl)-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-(3-fluorophenyl)-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-(3-fluorophenyl)-N-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): 4.2827597
• LogD (pH = 7.4): 4.33094
• Log P: 4.3315926
• 摩尔折射率: 118.4886 cm^3
• 极化性: 42.569298 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 4.14
• LOG S: -6.04
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4