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

• ChemBase编号: 357767
• 分子式: C18H15F4N3O2
• 平均质量: 381.3242128
• 单一同位素质量: 381.11003962
• SMILES: C(NC(=O)C1ON=C(C1)Cc1cc(F)ccc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H15F4N3O2/c19-12-5-3-4-11(8-12)9-13-10-15(27-25-13)17(26)24-16(18(20,21)22)14-6-1-2-7-23-14/h1-8,15-16H,9-10H2,(H,24,26)
• InChIKey: USDAVZAJBXSSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.38286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.262027
• LogD (pH = 7.4): 3.2331169
• Log P: 3.271102
• 摩尔折射率: 87.2551 cm^3
• 极化性: 32.908253 Å^3
• 极化表面积: 63.58 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.82
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5