N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 463417
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-9-13(2)23(21-12)8-7-20-18(24)17-11-16(22-25-17)10-14-3-5-15(19)6-4-14/h3-6,9,17H,7-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: XDKQEDXBWSXUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.214248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0716615
• LogD (pH = 7.4): 2.0762308
• Log P: 2.0762894
• 摩尔折射率: 102.8598 cm^3
• 极化性: 34.747623 Å^3
• 极化表面积: 68.51 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: 1
• Log P: 3.12
• LOG S: -4.67
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 6