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

• ChemBase编号: 227520
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)COc1c(OC)cccc1)cc3)CCC2
• Canonical SMILES: COc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C21H21N3O5/c1-28-17-6-2-3-7-18(17)29-12-19(25)22-13-8-9-15-14(11-13)21(27)24-10-4-5-16(24)20(26)23-15/h2-3,6-9,11,16H,4-5,10,12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: PCXKAVJXECXTOS-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}-2-(2-methoxyphenoxy)acetamide
• 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}-2-(2-methoxyphenoxy)acetamide

登记号

• PubChem SID: 164283430
• PubChem CID: 71754650

理论计算性质

• Acid pKa: 11.941397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0749738
• LogD (pH = 7.4): 2.0749621
• Log P: 2.074974
• 摩尔折射率: 107.8083 cm^3
• 极化性: 39.834496 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 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