N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2-methoxy-2-phenylacetamide

• ChemBase编号: 865595
• 分子式: C25H22ClFN4O2
• 平均质量: 464.9191832
• 单一同位素质量: 464.14153186
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CNC(=O)C(c1ccccc1)OC)NCc1ccc(F)cc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(NCc2ccc(cc2)F)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C25H22ClFN4O2/c1-33-23(17-5-3-2-4-6-17)25(32)29-15-22-30-21-13-18(26)9-12-20(21)24(31-22)28-14-16-7-10-19(27)11-8-16/h2-13,23H,14-15H2,1H3,(H,29,32)(H,28,30,31)
• InChIKey: YPXRAOWGGQUFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2-methoxy-2-phenylacetamide
• 别名: N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.843204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.199645
• LogD (pH = 7.4): 5.201492
• Log P: 5.20153
• 摩尔折射率: 127.1808 cm^3
• 极化性: 48.993053 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.77
• LOG S: -6.92
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7