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

• ChemBase编号: 201864
• 分子式: C29H26ClN3O3
• 平均质量: 499.98804
• 单一同位素质量: 499.16626939
• SMILES: N12C(C(=O)N(CC2=O)CCc2ccc(cc2)OC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26ClN3O3/c1-36-21-12-6-18(7-13-21)14-15-32-17-26(34)33-25(29(32)35)16-23-22-4-2-3-5-24(22)31-27(23)28(33)19-8-10-20(30)11-9-19/h2-13,25,28,31H,14-17H2,1H3
• InChIKey: GZZNXDHCOPJKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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: 164257774
• PubChem CID: 3522163

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4756145
• LogD (pH = 7.4): 4.4756145
• Log P: 4.4756145
• 摩尔折射率: 138.9503 cm^3
• 极化性: 54.777893 Å^3
• 极化表面积: 65.64 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