2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(4H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 225898
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1[nH]cnn1
• Canonical SMILES: O=C(Nc1nnc[nH]1)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N6O3/c23-13(19-16-17-9-18-20-16)8-22-11-5-2-1-4-10(11)14(24)21-7-3-6-12(21)15(22)25/h1-2,4-5,9,12H,3,6-8H2,(H2,17,18,19,20,23)/t12-/m0/s1
• InChIKey: ZQYNAYSACSVUSN-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(4H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(4H-1,2,4-triazol-3-yl)acetamide

登记号

• PubChem SID: 164281808
• PubChem CID: 71691909

理论计算性质

• Acid pKa: 8.342727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79100245
• LogD (pH = 7.4): -0.83259904
• Log P: -0.79028904
• 摩尔折射率: 90.6421 cm^3
• 极化性: 32.644993 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3
• 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