7-methyl-4-[4-(propan-2-yl)phenyl]-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227460
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H19NO3/c1-10(2)12-4-6-13(7-5-12)14-9-16(20)22-15-8-11(3)19-18(21)17(14)15/h4-8,10,14H,9H2,1-3H3,(H,19,21)
• InChIKey: GTUXWPNYDJSWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[4-(propan-2-yl)phenyl]-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 4-(4-isopropylphenyl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283370
• PubChem CID: 71754591

理论计算性质

• Acid pKa: 10.916378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.58437
• LogD (pH = 7.4): 2.5842543
• Log P: 2.5843713
• 摩尔折射率: 86.3234 cm^3
• 极化性: 32.378273 Å^3
• 极化表面积: 55.4 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

• 分类: Derivatives & analogs of Natural Compounds