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

• ChemBase编号: 501189
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)CCN2OCCC2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCN1CCCO1
• InChI: InChI=1S/C17H23ClN2O3/c18-16-5-2-1-4-14(16)12-15-13-19(9-11-22-15)17(21)6-8-20-7-3-10-23-20/h1-2,4-5,15H,3,6-13H2
• InChIKey: BRCGDQPGYOHHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 2-(2-chlorobenzyl)-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): 1.5053548
• LogD (pH = 7.4): 1.5055184
• Log P: 1.5055205
• 摩尔折射率: 89.1534 cm^3
• 极化性: 35.138103 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: 2.88
• LOG S: -1.35
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5