N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide

• ChemBase编号: 6354
• 分子式: C12H15N5O4
• 平均质量: 293.2786
• 单一同位素质量: 293.11240399
• SMILES: c1(c2c(non2)c(N(CCN(C(=O)C)C)C)cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)N(CCN(c1ccc(c2c1non2)[N+](=O)[O-])C)C
• InChI: InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
• InChIKey: YSVJZZZGPPWEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
• IUPAC传统名: N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
• 别名: N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE

登记号

• PubChem SID: 162103389
• PubChem CID: 6857727

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6168352
• LogD (pH = 7.4): 0.6168354
• Log P: 0.6168354
• 摩尔折射率: 76.1784 cm^3
• 极化性: 28.334475 Å^3
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.46
• LOG S: -2.77
• 溶解度: 5.03e-01 g/l

详细说明

DrugBank - DB08751

Drug information: experimental