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

• ChemBase编号: 217947
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c2c(cc1)ccc(c2)F
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1ccc2c1cc(F)cc2
• InChI: InChI=1S/C20H19FN2O3/c1-22-7-5-13-9-16-18(26-11-25-16)19(24-2)17(13)20(22)23-8-6-12-3-4-14(21)10-15(12)23/h3-4,6,8-10,20H,5,7,11H2,1-2H3
• InChIKey: NMWFHRFZEBIUKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273857
• PubChem CID: 16407934

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4301639
• LogD (pH = 7.4): 3.8441892
• Log P: 4.012832
• 摩尔折射率: 95.1666 cm^3
• 极化性: 37.833675 Å^3
• 极化表面积: 35.86 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: Derivatives & analogs of Natural Compounds