N-(1,4-dioxan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 702481
• 分子式: C20H17F3N2O4
• 平均质量: 406.3551896
• 单一同位素质量: 406.11404169
• SMILES: n1c(oc2c1cc(C(=O)NCC1OCCOC1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NCC1COCCO1
• InChI: InChI=1S/C20H17F3N2O4/c21-20(22,23)14-4-1-12(2-5-14)19-25-16-9-13(3-6-17(16)29-19)18(26)24-10-15-11-27-7-8-28-15/h1-6,9,15H,7-8,10-11H2,(H,24,26)
• InChIKey: RSTKYNUGHZKVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.461814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0910912
• LogD (pH = 7.4): 3.0910916
• Log P: 3.0910916
• 摩尔折射率: 107.5617 cm^3
• 极化性: 37.868916 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.59
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4