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

• ChemBase编号: 226036
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1c(O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1O)CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C20H19N3O4/c24-17-10-4-2-7-14(17)21-18(25)12-23-15-8-3-1-6-13(15)19(26)22-11-5-9-16(22)20(23)27/h1-4,6-8,10,16,24H,5,9,11-12H2,(H,21,25)/t16-/m0/s1
• InChIKey: QZYXSFKPMBGYIN-INIZCTEOSA-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-hydroxyphenyl)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-hydroxyphenyl)acetamide

登记号

• PubChem SID: 164281946
• PubChem CID: 71692020

理论计算性质

• Acid pKa: 8.775457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3005885
• LogD (pH = 7.4): 1.2830168
• Log P: 1.3008174
• 摩尔折射率: 99.9787 cm^3
• 极化性: 37.223736 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