2-(3-ethyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-N-methylacetamide

• ChemBase编号: 192528
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: C1(=CC(=O)NC)NC(Cc2c1cccc2)(CC)C
• Canonical SMILES: CNC(=O)C=C1NC(C)(CC)Cc2c1cccc2
• InChI: InChI=1S/C15H20N2O/c1-4-15(2)10-11-7-5-6-8-12(11)13(17-15)9-14(18)16-3/h5-9,17H,4,10H2,1-3H3,(H,16,18)
• InChIKey: CFXIRKHVEORDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-N-methylacetamide
• IUPAC传统名: 2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide

登记号

• PubChem SID: 164248438
• PubChem CID: 3702385

理论计算性质

• Acid pKa: 16.150526
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7799093
• LogD (pH = 7.4): 1.8532155
• Log P: 1.8542349
• 摩尔折射率: 74.9938 cm^3
• 极化性: 28.27321 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E, Cis/Trans
• 分类: Derivatives & analogs of Natural Compounds