1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 342779
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)CCN2OCCC2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C17H23FN2O3/c18-15-4-2-14(3-5-15)12-16-13-19(9-11-22-16)17(21)6-8-20-7-1-10-23-20/h2-5,16H,1,6-13H2
• InChIKey: QUZUWSVYNPXZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 2-(4-fluorobenzyl)-4-[3-(2-isoxazolidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.044012
• LogD (pH = 7.4): 1.0441756
• Log P: 1.0441778
• 摩尔折射率: 84.565 cm^3
• 极化性: 32.943703 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5