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

• ChemBase编号: 2698
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: CC(C)COc1cccc(c1[O-])c1[nH]c2cc(Cl)c(cc2n1)C(=[NH2+])N
• Canonical SMILES: CC(COc1cccc(c1[O-])c1[nH]c2c(n1)cc(c(c2)Cl)C(=[NH2+])N)C
• InChI: InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
• InChIKey: RTSLVPMQUZXPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate
• 别名: CRA_10972

登记号

• PubChem SID: 160966147; 46507947
• PubChem CID: 6102595

理论计算性质

JChem

• Acid pKa: 8.6554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.716028
• LogD (pH = 7.4): 2.557034
• Log P: 3.5428803
• 摩尔折射率: 129.5125 cm^3
• 极化性: 38.846325 Å^3
• 极化表面积: 109.68 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: 1.45
• LOG S: -5.34
• 溶解度: 1.89e-03 g/l

详细说明

DrugBank - DB02989

Drug information: experimental