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

• ChemBase编号: 781054
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1ccc(cc1)F)CC1CCCO1)C
• InChI: InChI=1S/C19H23FN2O3/c1-3-17-21-13(2)18(25-17)19(23)22(12-16-5-4-10-24-16)11-14-6-8-15(20)9-7-14/h6-9,16H,3-5,10-12H2,1-2H3
• InChIKey: RBOCISRGUACCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(4-fluorophenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(4-fluorophenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(4-fluorobenzyl)-4-methyl-N-(tetrahydrofuran-2-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): 2.373865
• LogD (pH = 7.4): 2.3738656
• Log P: 2.3738656
• 摩尔折射率: 92.2595 cm^3
• 极化性: 34.840885 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.81
• LOG S: -4.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6