2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 724229
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1(CCOCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN2O3/c1-3-16-22-13(2)17(25-16)18(23)21-12-19(7-9-24-10-8-19)14-5-4-6-15(20)11-14/h4-6,11H,3,7-10,12H2,1-2H3,(H,21,23)
• InChIKey: QUHCVADGVUGIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.933521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9407183
• LogD (pH = 7.4): 1.9407189
• Log P: 1.940719
• 摩尔折射率: 92.2821 cm^3
• 极化性: 34.84209 Å^3
• 极化表面积: 64.36 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: 1.96
• LOG S: -3.4
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5