methyl 2-{[1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinolin-4-yl]formamido}acetate

• ChemBase编号: 226742
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ncccc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(Cc2ccccn2)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H17N3O4/c1-26-17(23)10-21-18(24)16-12-22(11-13-6-4-5-9-20-13)19(25)15-8-3-2-7-14(15)16/h2-9,12H,10-11H2,1H3,(H,21,24)
• InChIKey: GCIBBXMBQUOTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinolin-4-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-4-yl]formamido}acetate

登记号

• PubChem SID: 164282652
• PubChem CID: 71753895

理论计算性质

• Acid pKa: 12.233381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65062
• LogD (pH = 7.4): 0.66764885
• Log P: 0.6678764
• 摩尔折射率: 93.8378 cm^3
• 极化性: 35.84291 Å^3
• 极化表面积: 88.6 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