2-(4-chlorophenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 198618
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: N12C(C(=O)N(CC2=O)CCCO)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: OCCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C23H22ClN3O3/c24-15-8-6-14(7-9-15)22-21-17(16-4-1-2-5-18(16)25-21)12-19-23(30)26(10-3-11-28)13-20(29)27(19)22/h1-2,4-9,19,22,25,28H,3,10-13H2
• InChIKey: TZDMMLBSBDPAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: 2-(4-chlorophenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164254528
• PubChem CID: 3648591

理论计算性质

• Acid pKa: 15.100736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9900093
• LogD (pH = 7.4): 1.9900093
• Log P: 1.9900093
• 摩尔折射率: 114.2772 cm^3
• 极化性: 45.128864 Å^3
• 极化表面积: 76.64 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