ethyl ({2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}carbamoyl)formate

• ChemBase编号: 227994
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)C(=O)OCC)cc3)CCC2
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C16H17N3O5/c1-2-24-16(23)14(21)17-9-5-6-11-10(8-9)15(22)19-7-3-4-12(19)13(20)18-11/h5-6,8,12H,2-4,7H2,1H3,(H,17,21)(H,18,20)
• InChIKey: KIARTQBBMJAALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl ({2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}carbamoyl)formate
• IUPAC传统名: ethyl ({2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}carbamoyl)formate

登记号

• PubChem SID: 164283904
• PubChem CID: 71755112

理论计算性质

• Acid pKa: 10.64126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4113683
• LogD (pH = 7.4): 1.4111345
• Log P: 1.4113712
• 摩尔折射率: 86.6956 cm^3
• 极化性: 31.573637 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4
• 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