2-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 580150
• 分子式: C18H14F3N3O2
• 平均质量: 361.3178696
• 单一同位素质量: 361.10381136
• SMILES: c1(nc2c(o1)cc(C(=O)NC(C(F)(F)F)c1ncccc1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H14F3N3O2/c19-18(20,21)15(13-3-1-2-8-22-13)24-16(25)11-6-7-12-14(9-11)26-17(23-12)10-4-5-10/h1-3,6-10,15H,4-5H2,(H,24,25)
• InChIKey: QRRAYNLBQUPGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclopropyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0440712
• LogD (pH = 7.4): 3.0421553
• Log P: 3.052368
• 摩尔折射率: 85.667 cm^3
• 极化性: 33.01304 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: 2.94
• LOG S: -5.48
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4