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

• ChemBase编号: 199432
• 分子式: C25H26ClN3O2
• 平均质量: 435.94584
• 单一同位素质量: 435.17135477
• SMILES: N12C(C(=O)N(CC2=O)CCCCC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26ClN3O2/c1-2-3-6-13-28-15-22(30)29-21(25(28)31)14-19-18-7-4-5-8-20(18)27-23(19)24(29)16-9-11-17(26)12-10-16/h4-5,7-12,21,24,27H,2-3,6,13-15H2,1H3
• InChIKey: ZPCKPGQHIZGUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-6-pentyl-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-pentyl-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: 164255342
• PubChem CID: 3773321

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3886194
• LogD (pH = 7.4): 4.3886194
• Log P: 4.3886194
• 摩尔折射率: 121.5941 cm^3
• 极化性: 48.19169 Å^3
• 极化表面积: 56.41 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