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

• ChemBase编号: 190461
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12C(CC(OC(=O)C)c3ccccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccccc2)OC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H25NO5/c1-14(24)28-18(15-7-5-4-6-8-15)12-17-20-16(9-10-23(17)2)11-19-21(22(20)25-3)27-13-26-19/h4-8,11,17-18H,9-10,12-13H2,1-3H3
• InChIKey: HOJWQTIDNXZUOL-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-phenylethyl acetate
• IUPAC传统名: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylethyl acetate

登记号

• PubChem SID: 164246371
• PubChem CID: 3743220

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70508534
• LogD (pH = 7.4): 2.4550614
• Log P: 3.0750837
• 摩尔折射率: 104.4026 cm^3
• 极化性: 41.11823 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 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