N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 447867
• 分子式: C23H21ClFN5O2
• 平均质量: 453.8965432
• 单一同位素质量: 453.13678084
• SMILES: c1(C(=O)NCc2nc(c3c(n2)cc(cc3)Cl)NCc2ccc(F)cc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nc(NCc2ccc(cc2)F)c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C23H21ClFN5O2/c1-3-18-21(13(2)32-30-18)23(31)27-12-20-28-19-10-15(24)6-9-17(19)22(29-20)26-11-14-4-7-16(25)8-5-14/h4-10H,3,11-12H2,1-2H3,(H,27,31)(H,26,28,29)
• InChIKey: NCXXMRSLRKLMSZ-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]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.062758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.727715
• LogD (pH = 7.4): 4.7295814
• Log P: 4.729606
• 摩尔折射率: 122.8501 cm^3
• 极化性: 45.802998 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -7.59
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6