2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-phenylacetamide

• ChemBase编号: 218756
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1C[C@@H](C2)O)CC(=O)Nc1ccccc1)cccc3
• Canonical SMILES: O[C@H]1C[C@@H]2N(C1)C(=O)c1c(N(C2=O)CC(=O)Nc2ccccc2)cccc1
• InChI: InChI=1S/C20H19N3O4/c24-14-10-17-20(27)23(12-18(25)21-13-6-2-1-3-7-13)16-9-5-4-8-15(16)19(26)22(17)11-14/h1-9,14,17,24H,10-12H2,(H,21,25)/t14-,17-/m0/s1
• InChIKey: YARMBQIVPOIRGP-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-phenylacetamide
• IUPAC传统名: 2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-phenylacetamide

登记号

• PubChem SID: 164274666
• PubChem CID: 16408704

理论计算性质

• Acid pKa: 12.2399845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45668486
• LogD (pH = 7.4): 0.4566788
• Log P: 0.45668504
• 摩尔折射率: 99.3157 cm^3
• 极化性: 37.237778 Å^3
• 极化表面积: 89.95 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