N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(4-fluorophenyl)-N-methyloxane-4-carboxamide

• ChemBase编号: 776559
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C(=O)(C1(c2ccc(cc2)F)CCOCC1)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C1(CCOCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2O3/c1-3-16-12-17(25-21-16)13-22(2)18(23)19(8-10-24-11-9-19)14-4-6-15(20)7-5-14/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: ZZMLMMDZPHWUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(4-fluorophenyl)-N-methyloxane-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(4-fluorophenyl)-N-methyloxane-4-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-4-(4-fluorophenyl)-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5115123
• LogD (pH = 7.4): 2.5115154
• Log P: 2.5115154
• 摩尔折射率: 92.9729 cm^3
• 极化性: 35.111835 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5