2-(4-chlorophenyl)-6-[2-(morpholin-4-yl)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: 198442
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: N12C(C(=O)N(CC2=O)CCN2CCOCC2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)C2Cc2c1[nH]c1c2cccc1)CCN1CCOCC1
• InChI: InChI=1S/C26H27ClN4O3/c27-18-7-5-17(6-8-18)25-24-20(19-3-1-2-4-21(19)28-24)15-22-26(33)30(16-23(32)31(22)25)10-9-29-11-13-34-14-12-29/h1-8,22,25,28H,9-16H2
• InChIKey: ZGIVGFSMVFHYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-6-[2-(morpholin-4-yl)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-(morpholin-4-yl)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: 164254352
• PubChem CID: 3318579

理论计算性质

• Acid pKa: 15.169942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9569664
• LogD (pH = 7.4): 2.4099905
• Log P: 2.4202957
• 摩尔折射率: 130.2131 cm^3
• 极化性: 51.523483 Å^3
• 极化表面积: 68.88 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