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

• ChemBase编号: 837668
• 分子式: C24H20F3N3O2
• 平均质量: 439.4297096
• 单一同位素质量: 439.15076156
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NC(C(F)(F)F)c1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C24H20F3N3O2/c25-24(26,27)22(18-9-5-13-28-15-18)30-23(31)17-11-12-20-19(14-17)29-21(32-20)10-4-8-16-6-2-1-3-7-16/h1-3,5-7,9,11-15,22H,4,8,10H2,(H,30,31)
• InChIKey: MMIHDIQDSHMUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.374702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.701334
• LogD (pH = 7.4): 4.7615485
• Log P: 4.7623878
• 摩尔折射率: 112.6388 cm^3
• 极化性: 43.141273 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.03
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7