2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

• ChemBase编号: 6268
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n1cccc2c(=O)n(C)c3ccc([N+](=O)[O-])cc3n(CC)c12
• Canonical SMILES: CCn1c2ncccc2c(=O)n(c2c1cc(cc2)[N+](=O)[O-])C
• InChI: InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
• InChIKey: YCFJZPGDTZVVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
• IUPAC传统名: 2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
• 别名: 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE

登记号

• PubChem SID: 162103407
• PubChem CID: 447012

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.286039
• LogD (pH = 7.4): 2.29304
• Log P: 2.29313
• 摩尔折射率: 82.2622 cm^3
• 极化性: 29.86853 Å^3
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.08
• LOG S: -3.07
• 溶解度: 2.55e-01 g/l

详细说明

DrugBank - DB08665

Drug information: experimental