N-(2-methylpropyl)-3-(1,2-oxazolidin-2-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 652932
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(CCN1OCCC1)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)CCN1CCCO1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H26N2O2/c1-17(2)16-20(12-6-10-18-8-4-3-5-9-18)19(22)11-14-21-13-7-15-23-21/h3-5,8-9,17H,7,11-16H2,1-2H3
• InChIKey: QDLYPDRZNMCMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-3-(1,2-oxazolidin-2-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: N-(2-methylpropyl)-3-(1,2-oxazolidin-2-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: N-isobutyl-3-isoxazolidin-2-yl-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4895399
• LogD (pH = 7.4): 2.4896932
• Log P: 2.489695
• 摩尔折射率: 90.225 cm^3
• 极化性: 35.862698 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8