2-butyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 404991
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: C(NC(=O)c1cc2nc(oc2cc1)CCCC)(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H18F3N3O2/c1-2-3-7-16-24-14-11-12(8-9-15(14)27-16)18(26)25-17(19(20,21)22)13-6-4-5-10-23-13/h4-6,8-11,17H,2-3,7H2,1H3,(H,25,26)
• InChIKey: AXGHBBCJYXYMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.026115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8539653
• LogD (pH = 7.4): 3.8531523
• Log P: 3.8622448
• 摩尔折射率: 92.0967 cm^3
• 极化性: 35.539696 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.92
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4