N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 686680
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1oc(cc1C)CC(=O)NCC1CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c1-13-8-16(24-21-13)9-18(23)20-10-14-6-7-22(11-14)12-15-4-2-3-5-17(15)19/h2-5,8,14H,6-7,9-12H2,1H3,(H,20,23)
• InChIKey: QZBBFFGMAPHILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.53819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2233748
• LogD (pH = 7.4): 0.5506334
• Log P: 1.3952142
• 摩尔折射率: 90.3938 cm^3
• 极化性: 34.084827 Å^3
• 极化表面积: 58.37 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: 0.78
• LOG S: -2.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6