4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol

• ChemBase编号: 5242
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: c1cc2c(cc1NCCN1CCOCC1)c(no2)c1cc(c(cc1O)O)Cl
• Canonical SMILES: Oc1cc(O)c(cc1c1noc2c1cc(NCCN1CCOCC1)cc2)Cl
• InChI: InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
• InChIKey: JLIRVZVVCCIAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol
• IUPAC传统名: 4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol
• 别名: 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol

登记号

• PubChem SID: 160968671; 99444072
• PubChem CID: 24836816

理论计算性质

JChem

• Log P: 2.3111248
• 摩尔折射率: 104.6459 cm^3
• 极化性: 41.54803 Å^3
• 极化表面积: 90.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.470049
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3688247
• LogD (pH = 7.4): 2.255459

ALOGPS 2.1

• LOG S: -3.23
• 溶解度: 2.27e-01 g/l
• Log P: 3.19

详细说明

DrugBank - DB07601

Drug information: experimental