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

• ChemBase编号: 200304
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: N12C(C(=O)N(CC2=O)CCC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: CCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C23H22ClN3O2/c1-2-11-26-13-20(28)27-19(23(26)29)12-17-16-5-3-4-6-18(16)25-21(17)22(27)14-7-9-15(24)10-8-14/h3-10,19,22,25H,2,11-13H2,1H3
• InChIKey: FWSLDYAJWUBDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-6-propyl-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-propyl-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: 164256214
• PubChem CID: 3626420

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.499482
• LogD (pH = 7.4): 3.499482
• Log P: 3.499482
• 摩尔折射率: 112.3921 cm^3
• 极化性: 44.506508 Å^3
• 极化表面积: 56.41 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