2-({6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]quinazolin-4-yl}amino)ethan-1-ol

• ChemBase编号: 537269
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12cc(c3cc4c(OC(C4)CN)c(c3)Cl)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1cc(Cl)c2c(c1)CC(O2)CN
• InChI: InChI=1S/C19H19ClN4O2/c20-16-8-12(5-13-6-14(9-21)26-18(13)16)11-1-2-17-15(7-11)19(22-3-4-25)24-10-23-17/h1-2,5,7-8,10,14,25H,3-4,6,9,21H2,(H,22,23,24)
• InChIKey: DICOFJLVNPKZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]quinazolin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]quinazolin-4-yl}amino)ethanol
• 别名: 2-({6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]quinazolin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585435
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.84323865
• LogD (pH = 7.4): 0.31727496
• Log P: 2.1984668
• 摩尔折射率: 102.9339 cm^3
• 极化性: 41.23647 Å^3
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.02
• LOG S: -2.62
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 5