N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 423556
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(CN(C(=O)CCN2OCCC2)CC(C)C)c(ccs1)C
• Canonical SMILES: CC(CN(C(=O)CCN1CCCO1)Cc1sccc1C)C
• InChI: InChI=1S/C16H26N2O2S/c1-13(2)11-17(12-15-14(3)6-10-21-15)16(19)5-8-18-7-4-9-20-18/h6,10,13H,4-5,7-9,11-12H2,1-3H3
• InChIKey: LLIULLXSBZQTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-isobutyl-3-isoxazolidin-2-yl-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4420018
• LogD (pH = 7.4): 2.442152
• Log P: 2.442154
• 摩尔折射率: 86.5242 cm^3
• 极化性: 33.696056 Å^3
• 极化表面积: 32.78 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: 3.27
• LOG S: -4.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7