(4Z)-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroquinazolin-4-imine

• ChemBase编号: 5627
• 分子式: C22H24ClFN4O3
• 平均质量: 446.9023632
• 单一同位素质量: 446.15209655
• SMILES: C1COCCN1CCCOc1c(cc2c(c1)/c(=N/c1cc(Cl)c(F)cc1)/nc[nH]2)OC
• Canonical SMILES: COc1cc2[nH]cn/c(=N\c3ccc(c(c3)Cl)F)/c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
• InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroquinazolin-4-imine
• IUPAC传统名: (4Z)-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1H-quinazolin-4-imine
• 别名: 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3-MORPHOLIN-4-YLPROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE

登记号

• PubChem SID: 162103406
• PubChem CID: 123631

理论计算性质

JChem

• Acid pKa: 10.879684
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6502695
• LogD (pH = 7.4): 2.9853377
• Log P: 3.1119192
• 摩尔折射率: 121.3182 cm^3
• 极化性: 44.61833 Å^3
• 极化表面积: 67.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -4.91
• 溶解度: 5.46e-03 g/l

详细说明

DrugBank - DB07998

Drug information: experimental