2-methyl-N-(6-methylheptan-2-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 224739
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NC(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(NC(=O)c1cn(C)c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H26N2O2/c1-13(2)8-7-9-14(3)20-18(22)17-12-21(4)19(23)16-11-6-5-10-15(16)17/h5-6,10-14H,7-9H2,1-4H3,(H,20,22)
• InChIKey: FQOTYXYPVPDIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(6-methylheptan-2-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 2-methyl-N-(6-methylheptan-2-yl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164280649
• PubChem CID: 52994369

理论计算性质

• Acid pKa: 15.4213085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.372274
• LogD (pH = 7.4): 3.372356
• Log P: 3.372357
• 摩尔折射率: 93.0936 cm^3
• 极化性: 35.561207 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds