N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 363004
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1ON=C(C1)Cc1ccc(F)cc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-13-19(14(2)25(3)23-13)8-9-20(26)22-12-18-11-17(24-27-18)10-15-4-6-16(21)7-5-15/h4-7,18H,8-12H2,1-3H3,(H,22,26)
• InChIKey: NLDKSNLDKHOLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.122303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5242846
• LogD (pH = 7.4): 2.5283813
• Log P: 2.5284338
• 摩尔折射率: 112.6087 cm^3
• 极化性: 38.334385 Å^3
• 极化表面积: 68.51 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: 1.68
• LOG S: -5.47
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 7