1-cyclododecyl-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 187799
• 分子式: C26H39NO4
• 平均质量: 429.59216
• 单一同位素质量: 429.28790873
• SMILES: c12C(CC(=O)C3CCCCCCCCCCC3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCCCCCCCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C26H39NO4/c1-27-15-14-20-16-23-25(31-18-30-23)26(29-2)24(20)21(27)17-22(28)19-12-10-8-6-4-3-5-7-9-11-13-19/h16,19,21H,3-15,17-18H2,1-2H3
• InChIKey: URAXPBQLFVGQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclododecyl-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-cyclododecyl-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164243709
• PubChem CID: 5096230

理论计算性质

• Acid pKa: 18.174278
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8392997
• LogD (pH = 7.4): 6.172248
• Log P: 6.305396
• 摩尔折射率: 122.9539 cm^3
• 极化性: 48.517246 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds