N-[(5-ethylpyridin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 794935
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ncc(cc1)CC)c2)Cc1c(F)cccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C23H20FN3O2/c1-2-15-7-9-18(25-13-15)14-26-23(28)17-8-10-20-21(11-17)29-22(27-20)12-16-5-3-4-6-19(16)24/h3-11,13H,2,12,14H2,1H3,(H,26,28)
• InChIKey: QHMQEBUCDIBPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.313819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9909577
• LogD (pH = 7.4): 4.039887
• Log P: 4.0405507
• 摩尔折射率: 107.6529 cm^3
• 极化性: 41.803608 Å^3
• 极化表面积: 68.02 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: 4.17
• LOG S: -6.43
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5