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

• ChemBase编号: 563907
• 分子式: C18H15F3N2O3
• 平均质量: 364.3185096
• 单一同位素质量: 364.10347701
• SMILES: n1c(oc2c1cc(C(=O)N(CCO)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H15F3N2O3/c1-23(8-9-24)17(25)12-4-7-15-14(10-12)22-16(26-15)11-2-5-13(6-3-11)18(19,20)21/h2-7,10,24H,8-9H2,1H3
• InChIKey: FUQNGPGNZFGVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8303742
• LogD (pH = 7.4): 2.8303745
• Log P: 2.8303745
• 摩尔折射率: 98.9625 cm^3
• 极化性: 34.114513 Å^3
• 极化表面积: 66.57 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: 2.57
• LOG S: -4.05
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5