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

• ChemBase编号: 217337
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: COc1c2c(CCN(C2c2c[nH]c3c2cc(C)cc3)C)cc2c1OCO2
• InChI: InChI=1S/C21H22N2O3/c1-12-4-5-16-14(8-12)15(10-22-16)19-18-13(6-7-23(19)2)9-17-20(21(18)24-3)26-11-25-17/h4-5,8-10,19,22H,6-7,11H2,1-3H3
• InChIKey: CQYGCOBNUPWBOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273247
• PubChem CID: 16407397

理论计算性质

• Acid pKa: 16.128565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7101678
• LogD (pH = 7.4): 3.3914397
• Log P: 3.8165169
• 摩尔折射率: 100.5509 cm^3
• 极化性: 39.958466 Å^3
• 极化表面积: 46.72 Å^2
• 可自由旋转的化学键: 2
• 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