N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 681591
• 分子式: C22H19F3N4O2
• 平均质量: 428.4070696
• 单一同位素质量: 428.14601053
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1n(ccn1)CC)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C22H19F3N4O2/c1-3-29-11-10-26-19(29)13-28(2)21(30)15-6-9-18-17(12-15)27-20(31-18)14-4-7-16(8-5-14)22(23,24)25/h4-12H,3,13H2,1-2H3
• InChIKey: FBHVAPSPMOFWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2458444
• LogD (pH = 7.4): 3.7634726
• Log P: 3.7801301
• 摩尔折射率: 119.2099 cm^3
• 极化性: 41.613083 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -6.26
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4