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

• ChemBase编号: 626744
• 分子式: C19H14F3N3O3
• 平均质量: 389.3279696
• 单一同位素质量: 389.09872598
• SMILES: n1c(oc2c1cc(C(=O)NC1C(=O)NCC1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCC1NC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O3/c20-19(21,22)12-4-1-10(2-5-12)18-25-14-9-11(3-6-15(14)28-18)16(26)24-13-7-8-23-17(13)27/h1-6,9,13H,7-8H2,(H,23,27)(H,24,26)
• InChIKey: IZTDBWIOQICKRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.718761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.291908
• LogD (pH = 7.4): 2.2919083
• Log P: 2.2919083
• 摩尔折射率: 103.2187 cm^3
• 极化性: 35.857395 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.34
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4