N-methyl-3-(2-oxoazepan-1-yl)-N-[1-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 728444
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N(C(=O)CCN1C(=O)CCCCC1)(C(c1sccc1)C)C
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C16H24N2O2S/c1-13(14-7-6-12-21-14)17(2)15(19)9-11-18-10-5-3-4-8-16(18)20/h6-7,12-13H,3-5,8-11H2,1-2H3
• InChIKey: MPRXKTOHRBEMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxoazepan-1-yl)-N-[1-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxoazepan-1-yl)-N-[1-(thiophen-2-yl)ethyl]propanamide
• 别名: N-methyl-3-(2-oxoazepan-1-yl)-N-[1-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.942539
• LogD (pH = 7.4): 1.9425392
• Log P: 1.9425392
• 摩尔折射率: 84.6775 cm^3
• 极化性: 32.7792 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5