ethyl 3-(5,6-dihydro-1,4-dioxine-2-amido)-5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 190856
• 分子式: C17H18N2O6
• 平均质量: 346.33462
• 单一同位素质量: 346.11648631
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)C1=COCCO1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)C1=COCCO1)cc(cc2)OC
• InChI: InChI=1S/C17H18N2O6/c1-3-24-17(21)15-14(19-16(20)13-9-23-6-7-25-13)11-8-10(22-2)4-5-12(11)18-15/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,19,20)
• InChIKey: SLNYJHSZYPMONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(5,6-dihydro-1,4-dioxine-2-amido)-5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-(5,6-dihydro-1,4-dioxine-2-amido)-5-methoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 164246766
• PubChem CID: 905529

理论计算性质

• Acid pKa: 10.461544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7836813
• LogD (pH = 7.4): 1.7833374
• Log P: 1.7836857
• 摩尔折射率: 91.2483 cm^3
• 极化性: 35.18095 Å^3
• 极化表面积: 98.88 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