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

• ChemBase编号: 188939
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c[nH]c3c2cc(OC)cc3)C)cc2c1OCO2
• InChI: InChI=1S/C21H22N2O4/c1-23-7-6-12-8-17-20(27-11-26-17)21(25-3)18(12)19(23)15-10-22-16-5-4-13(24-2)9-14(15)16/h4-5,8-10,19,22H,6-7,11H2,1-3H3
• InChIKey: PAOXYRSEFSBUBZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244849
• PubChem CID: 3724654

理论计算性质

• Acid pKa: 16.195415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2795266
• LogD (pH = 7.4): 2.8592079
• Log P: 3.1454241
• 摩尔折射率: 101.9729 cm^3
• 极化性: 40.699913 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds