N-[(4-fluorophenyl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 435731
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N(C(=O)CCN1OCCC1)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCN1CCCO1)CC1CCCO1
• InChI: InChI=1S/C18H25FN2O3/c19-16-6-4-15(5-7-16)13-20(14-17-3-1-11-23-17)18(22)8-10-21-9-2-12-24-21/h4-7,17H,1-3,8-14H2
• InChIKey: UZCIXACXUVKDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(4-fluorobenzyl)-3-isoxazolidin-2-yl-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3326653
• LogD (pH = 7.4): 1.3328367
• Log P: 1.3328389
• 摩尔折射率: 89.32 cm^3
• 极化性: 34.774887 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7