N-methyl-2-(N-methyl-1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl}formamido)acetamide

• ChemBase编号: 791913
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: n1c(oc2c1cc(C(=O)N(CC(=O)NC)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CNC(=O)CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F3N3O3/c1-23-16(26)10-25(2)18(27)12-5-8-15-14(9-12)24-17(28-15)11-3-6-13(7-4-11)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
• InChIKey: GCPGAEBIAIIGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(N-methyl-1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl}formamido)acetamide
• IUPAC传统名: N-methyl-2-(N-methyl-1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl}formamido)acetamide
• 别名: N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.289498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.415193
• LogD (pH = 7.4): 2.4151933
• Log P: 2.4151933
• 摩尔折射率: 105.4737 cm^3
• 极化性: 36.56319 Å^3
• 极化表面积: 75.44 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: 2.07
• LOG S: -3.82
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5