3-(1,2-oxazolidin-2-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 792618
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCN2OCCC2)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C19H28N2O3/c22-19(10-12-21-11-5-14-24-21)20-13-15-23-18(16-20)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2
• InChIKey: ADMBNIHDNCICSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7904474
• LogD (pH = 7.4): 1.790611
• Log P: 1.7906132
• 摩尔折射率: 93.5506 cm^3
• 极化性: 36.85405 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7