2-ethyl-N-[(4-fluorophenyl)methyl]-4-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 317770
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)Cc2ccncc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H20FN3O2/c1-3-18-23-14(2)19(26-18)20(25)24(13-16-8-10-22-11-9-16)12-15-4-6-17(21)7-5-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: RZKXDGWWSMACDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(4-fluorophenyl)methyl]-4-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(4-fluorophenyl)methyl]-4-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(4-fluorobenzyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3524797
• LogD (pH = 7.4): 2.4604578
• Log P: 2.4620771
• 摩尔折射率: 96.4605 cm^3
• 极化性: 36.168083 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.07
• LOG S: -1.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6