3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 359231
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C1(ON=C(C1)Cc1cc(F)ccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C20H21FN2O2/c21-17-10-4-8-16(12-17)13-18-14-19(25-23-18)20(24)22-11-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,12,19H,5,9,11,13-14H2,(H,22,24)
• InChIKey: QNNQWIODZSRXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-(3-phenylpropyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.502256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.97063
• LogD (pH = 7.4): 3.9734437
• Log P: 3.97348
• 摩尔折射率: 94.0948 cm^3
• 极化性: 36.20684 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.84
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7