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

• ChemBase编号: 507694
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: n1c(oc2c1cc(C(=O)N(C(C)C)CCO)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C20H19F3N2O3/c1-12(2)25(9-10-26)19(27)14-5-8-17-16(11-14)24-18(28-17)13-3-6-15(7-4-13)20(21,22)23/h3-8,11-12,26H,9-10H2,1-2H3
• InChIKey: XIWCYOGWQDYDJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6037571
• LogD (pH = 7.4): 3.6037576
• Log P: 3.6037576
• 摩尔折射率: 108.1299 cm^3
• 极化性: 37.764736 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.39
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4