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

• ChemBase编号: 569123
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H18FN3O3/c1-23(10-8-15-6-2-3-9-21-15)19(24)17-12-26-18(22-17)13-25-16-7-4-5-14(20)11-16/h2-7,9,11-12H,8,10,13H2,1H3
• InChIKey: OTVFICZWODPUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 2.1629627
• LogD (pH = 7.4): 2.206351
• Log P: 2.2069354
• 摩尔折射率: 92.5193 cm^3
• 极化性: 35.195427 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.56
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7