N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 343079
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(=O)CCC1)CC(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CN1CCCC1=O)CC1CCCO1
• InChI: InChI=1S/C18H23FN2O3/c19-15-7-5-14(6-8-15)11-21(12-16-3-2-10-24-16)18(23)13-20-9-1-4-17(20)22/h5-8,16H,1-4,9-13H2
• InChIKey: QVNXRPWWDMNHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-(4-fluorobenzyl)-2-(2-oxopyrrolidin-1-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.40597
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0482236
• LogD (pH = 7.4): 1.0482237
• Log P: 1.0482237
• 摩尔折射率: 87.9385 cm^3
• 极化性: 33.78729 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6