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

• ChemBase编号: 191144
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12C(CC(=O)c3cc4c(cc3)CCCC4)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc3c(c2)CCCC3)C)cc2c1OCO2
• InChI: InChI=1S/C24H27NO4/c1-25-10-9-18-12-21-23(29-14-28-21)24(27-2)22(18)19(25)13-20(26)17-8-7-15-5-3-4-6-16(15)11-17/h7-8,11-12,19H,3-6,9-10,13-14H2,1-2H3
• InChIKey: XPUVAWICZUCCOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247054
• PubChem CID: 3779263

理论计算性质

• Acid pKa: 15.531545
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0004857
• LogD (pH = 7.4): 4.2852154
• Log P: 4.4013495
• 摩尔折射率: 111.8939 cm^3
• 极化性: 43.20192 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds