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

• ChemBase编号: 194474
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCc2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C23H27NO5/c1-24-11-10-16-12-20-22(29-14-28-20)23(27-3)21(16)19(24)13-17(25)7-4-15-5-8-18(26-2)9-6-15/h5-6,8-9,12,19H,4,7,10-11,13-14H2,1-3H3
• InChIKey: DCDZLCQANKRIKJ-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}-4-(4-methoxyphenyl)butan-2-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(4-methoxyphenyl)butan-2-one

登记号

• PubChem SID: 164250384
• PubChem CID: 4309114

理论计算性质

• Acid pKa: 18.272238
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2035935
• LogD (pH = 7.4): 3.5190482
• Log P: 3.645719
• 摩尔折射率: 109.9318 cm^3
• 极化性: 42.945114 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