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

• ChemBase编号: 4047
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cccc(c1[O-])OCC(C)C)C(=[NH2+])N
• Canonical SMILES: CC(COc1cccc(c1[O-])c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)C
• InChI: InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
• InChIKey: HSHVHNIOQTZSOQ-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-(2-methylpropoxy)benzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate
• 别名: CRA_10656

登记号

• PubChem SID: 160967482; 46506984
• PubChem CID: 6119063

理论计算性质

JChem

• Acid pKa: 9.1553545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.57358897
• LogD (pH = 7.4): 1.1218042
• Log P: 2.6040995
• 摩尔折射率: 125.2812 cm^3
• 极化性: 37.28031 Å^3
• 极化表面积: 112.58 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: 1.02
• LOG S: -4.7
• 溶解度: 7.57e-03 g/l

详细说明

DrugBank - DB04470

Drug information: experimental