ethyl 4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-amido}benzoate

• ChemBase编号: 198410
• 分子式: C22H24N2O6
• 平均质量: 412.43576
• 单一同位素质量: 412.1634365
• SMILES: c12c(c3c(cc2CCN(C1C(=O)Nc1ccc(C(=O)OCC)cc1)C)OCO3)OC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H24N2O6/c1-4-28-22(26)13-5-7-15(8-6-13)23-21(25)18-17-14(9-10-24(18)2)11-16-19(20(17)27-3)30-12-29-16/h5-8,11,18H,4,9-10,12H2,1-3H3,(H,23,25)
• InChIKey: WOAHMXZPBCIGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-amido}benzoate
• IUPAC传统名: ethyl 4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-amido}benzoate

登记号

• PubChem SID: 164254320
• PubChem CID: 3819690

理论计算性质

• Acid pKa: 12.519852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5600247
• LogD (pH = 7.4): 2.898042
• Log P: 2.9046197
• 摩尔折射率: 111.0215 cm^3
• 极化性: 42.325226 Å^3
• 极化表面积: 86.33 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