2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(cyclopentyloxy)benzen-1-olate

• ChemBase编号: 2257
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cccc(OC2CCCC2)c1[O-])C(=[NH2+])N
• Canonical SMILES: [O-]c1c(cccc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)OC1CCCC1
• InChI: InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
• InChIKey: WCFWDBPDMBXMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(cyclopentyloxy)benzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-6-(cyclopentyloxy)benzenolate
• 别名: CRA_10655

登记号

• PubChem SID: 46505180; 160965710
• PubChem CID: 6119062

理论计算性质

JChem

• Acid pKa: 9.142902
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6844189
• LogD (pH = 7.4): 1.241629
• Log P: 2.716498
• 摩尔折射率: 127.9502 cm^3
• 极化性: 38.389664 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.14
• LOG S: -4.9
• 溶解度: 4.88e-03 g/l

详细说明

DrugBank - DB02526

Drug information: experimental