N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[2-(oxan-2-yl)ethyl]-2-oxoacetamide

• ChemBase编号: 341558
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)CCC1CCCCO1
• InChI: InChI=1S/C15H22N2O3/c1-16-9-5-7-13(16)14(18)15(19)17(2)10-8-12-6-3-4-11-20-12/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3
• InChIKey: VNNUSNMEQKPSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[2-(oxan-2-yl)ethyl]-2-oxoacetamide
• IUPAC传统名: N-methyl-2-(1-methylpyrrol-2-yl)-N-[2-(oxan-2-yl)ethyl]-2-oxoacetamide
• 别名: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2775757
• LogD (pH = 7.4): 1.2775757
• Log P: 1.2775757
• 摩尔折射率: 77.1254 cm^3
• 极化性: 29.455425 Å^3
• 极化表面积: 51.54 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: 0.15
• LOG S: -2.67
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5