1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-[4-(propan-2-yloxy)phenyl]propan-2-one

• ChemBase编号: 187898
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)Cc2ccc(cc2)OC(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H29NO5/c1-15(2)30-19-7-5-16(6-8-19)11-18(26)13-20-22-17(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5-8,12,15,20H,9-11,13-14H2,1-4H3
• InChIKey: AZRATZTYMNCJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-[4-(propan-2-yloxy)phenyl]propan-2-one
• IUPAC传统名: 1-(4-isopropoxyphenyl)-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one

登记号

• PubChem SID: 164243808
• PubChem CID: 3718423

理论计算性质

• Acid pKa: 15.371385
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5515184
• LogD (pH = 7.4): 3.8528373
• Log P: 3.9745336
• 摩尔折射率: 114.4982 cm^3
• 极化性: 44.7837 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds