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

• ChemBase编号: 226323
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C21H21N3O4/c1-28-18-11-5-3-8-15(18)22-19(25)13-24-16-9-4-2-7-14(16)20(26)23-12-6-10-17(23)21(24)27/h2-5,7-9,11,17H,6,10,12-13H2,1H3,(H,22,25)/t17-/m0/s1
• InChIKey: YAZYCHNAFWJFIB-KRWDZBQOSA-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-(2-methoxyphenyl)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-(2-methoxyphenyl)acetamide

登记号

• PubChem SID: 164282233
• PubChem CID: 44777289

理论计算性质

• Acid pKa: 11.794106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4467111
• LogD (pH = 7.4): 1.4466945
• Log P: 1.4467114
• 摩尔折射率: 104.461 cm^3
• 极化性: 39.128296 Å^3
• 极化表面积: 78.95 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