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

• ChemBase编号: 226351
• 分子式: C20H18ClN3O4
• 平均质量: 399.82762
• 单一同位素质量: 399.09858375
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cc(ccc1O)Cl
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1cc(Cl)ccc1O
• InChI: InChI=1S/C20H18ClN3O4/c21-12-7-8-17(25)14(10-12)22-18(26)11-24-15-5-2-1-4-13(15)19(27)23-9-3-6-16(23)20(24)28/h1-2,4-5,7-8,10,16,25H,3,6,9,11H2,(H,22,26)/t16-/m0/s1
• InChIKey: JZPDHGOLQPQPGJ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282261
• PubChem CID: 71692293

理论计算性质

• Acid pKa: 8.235871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9040701
• LogD (pH = 7.4): 1.846135
• Log P: 1.904862
• 摩尔折射率: 104.7835 cm^3
• 极化性: 39.13277 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