7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5,7,9,18(22),19-hexaen-3-one

• ChemBase编号: 4962
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1c2c(cc(c1)Cl)NC(=O)Nc1nc(cnc1)OCCCCCO2
• Canonical SMILES: O=C1Nc2cncc(n2)OCCCCCOc2c(N1)cc(Cl)cc2
• InChI: InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
• InChIKey: JRSWWYITYIOHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5,7,9,18(22),19-hexaen-3-one
• IUPAC传统名: 7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5,7,9,18(22),19-hexaen-3-one
• 别名: 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE

登记号

• PubChem SID: 160968394; 99443782
• PubChem CID: 11348631

理论计算性质

JChem

• Acid pKa: 10.2916565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0112865
• LogD (pH = 7.4): 3.0107644
• Log P: 3.0112936
• 摩尔折射率: 92.2392 cm^3
• 极化性: 34.077374 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.85
• LOG S: -3.78
• 溶解度: 5.73e-02 g/l

详细说明

DrugBank - DB07311

Drug information: experimental