N-ethyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide

• ChemBase编号: 168669
• 分子式: C9H17NO3
• 平均质量: 187.23618
• 单一同位素质量: 187.12084341
• SMILES: C1(CCC(=O)NCC)(OCCO1)C
• Canonical SMILES: CCNC(=O)CCC1(C)OCCO1
• InChI: InChI=1S/C9H17NO3/c1-3-10-8(11)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3,(H,10,11)
• InChIKey: DKACZMIEVYSEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide
• IUPAC传统名: N-ethyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide
• 别名: N-Ethyl-2-methyl-1,3-dioxolane-2-propanamide; N-Ethyl-(3-(2-methyl-[1,3]dioxolan-2-yl)propionamide

登记号

• CAS号: 65960-32-9
• PubChem SID: 162262801
• PubChem CID: 29979977

理论计算性质

• Acid pKa: 15.873737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.028486473
• LogD (pH = 7.4): 0.028486961
• Log P: 0.028486969
• 摩尔折射率: 48.9633 cm^3
• 极化性: 19.212313 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Oil