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

• ChemBase编号: 218422
• 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)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-28-15-10-8-14(9-11-15)22-19(25)13-24-17-6-3-2-5-16(17)20(26)23-12-4-7-18(23)21(24)27/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,22,25)/t18-/m0/s1
• InChIKey: HASFOUMWFWLKEC-SFHVURJKSA-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-(4-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-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164274332
• PubChem CID: 7442476

理论计算性质

• Acid pKa: 12.27488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4467112
• LogD (pH = 7.4): 1.4467056
• Log P: 1.4467114
• 摩尔折射率: 104.461 cm^3
• 极化性: 39.12629 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