N-(2,2-dimethyloxan-4-yl)-1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 226506
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ncccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)c(=O)c2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H25N3O3/c1-23(2)13-16(10-12-29-23)25-21(27)20-15-26(14-17-7-5-6-11-24-17)22(28)19-9-4-3-8-18(19)20/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,25,27)
• InChIKey: KRJQAYKLTSAQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-oxo-2-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

登记号

• PubChem SID: 164282416
• PubChem CID: 71753671

理论计算性质

• Acid pKa: 14.967427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6849285
• LogD (pH = 7.4): 1.702113
• Log P: 1.7023368
• 摩尔折射率: 110.5166 cm^3
• 极化性: 42.37797 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 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