N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}furan-2-carboxamide

• ChemBase编号: 227476
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1occc1)cc3)CCC2
• Canonical SMILES: O=C1Nc2ccc(cc2C(=O)N2C1CCC2)NC(=O)c1ccco1
• InChI: InChI=1S/C17H15N3O4/c21-15-13-3-1-7-20(13)17(23)11-9-10(5-6-12(11)19-15)18-16(22)14-4-2-8-24-14/h2,4-6,8-9,13H,1,3,7H2,(H,18,22)(H,19,21)
• InChIKey: PLHASEDPSWCJCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283386
• PubChem CID: 71754607

理论计算性质

• Acid pKa: 9.237643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6300873
• LogD (pH = 7.4): 1.624211
• Log P: 1.6301628
• 摩尔折射率: 88.4444 cm^3
• 极化性: 31.673874 Å^3
• 极化表面积: 91.65 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