3-[(3-methoxyphenyl)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 344167
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: C(NC(=O)C1ON=C(C1)Cc1cc(OC)ccc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H18F3N3O3/c1-27-14-6-4-5-12(10-14)9-13-11-16(28-25-13)18(26)24-17(19(20,21)22)15-7-2-3-8-23-15/h2-8,10,16-17H,9,11H2,1H3,(H,24,26)
• InChIKey: NLOIFFBXJIPFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-methoxybenzyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 8.815535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9616086
• LogD (pH = 7.4): 2.9561372
• Log P: 2.9707289
• 摩尔折射率: 93.5019 cm^3
• 极化性: 35.654507 Å^3
• 极化表面积: 72.81 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: 1
• Log P: 3.13
• LOG S: -4.32
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 5