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

• ChemBase编号: 518693
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1=C(CC(O1)CNC(=O)CCc1cn(nc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-23-12-14(10-21-23)4-7-18(24)20-11-17-9-16(22-25-17)8-13-2-5-15(19)6-3-13/h2-3,5-6,10,12,17H,4,7-9,11H2,1H3,(H,20,24)
• InChIKey: OYILKYIKKWCJFO-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-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.9913225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1952863
• LogD (pH = 7.4): 2.1974742
• Log P: 2.1975021
• 摩尔折射率: 102.8675 cm^3
• 极化性: 34.821915 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: 1.25
• LOG S: -4.56
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 7