2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 407871
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C19H18FN3O3/c1-13(16-8-3-4-9-21-16)23(2)19(24)17-11-26-18(22-17)12-25-15-7-5-6-14(20)10-15/h3-11,13H,12H2,1-2H3
• InChIKey: PCOVAFXBNYEIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-(1-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5241642
• LogD (pH = 7.4): 2.5385008
• Log P: 2.538687
• 摩尔折射率: 92.3138 cm^3
• 极化性: 35.193546 Å^3
• 极化表面积: 68.46 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: 0.37
• LOG S: -0.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6