N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide

• ChemBase编号: 219439
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)COc1c(ccc(c1)C)C(C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C25H32N2O5/c1-15(2)17-7-6-16(3)10-21(17)30-13-22(28)26-11-19-18-8-9-27(4)12-20(18)23(29-5)25-24(19)31-14-32-25/h6-7,10,15H,8-9,11-14H2,1-5H3,(H,26,28)
• InChIKey: BHRIYBAJCAMDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide
• IUPAC传统名: 2-(2-isopropyl-5-methylphenoxy)-N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)acetamide

登记号

• PubChem SID: 164275349
• PubChem CID: 16409344

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0540018
• LogD (pH = 7.4): 3.4702687
• Log P: 3.6400425
• 摩尔折射率: 123.2517 cm^3
• 极化性: 47.610058 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.872266

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds