methyl 4-({[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}carbamoyl)butanoate

• ChemBase编号: 428119
• 分子式: C23H23F3N4O3
• 平均质量: 460.4489296
• 单一同位素质量: 460.17222528
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CCCC(=O)OC)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H23F3N4O3/c1-33-21(32)11-5-10-20(31)27-14-19-29-18-9-3-2-8-17(18)22(30-19)28-13-15-6-4-7-16(12-15)23(24,25)26/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,27,31)(H,28,29,30)
• InChIKey: UCAZYWOFAZGMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}carbamoyl)butanoate
• IUPAC传统名: methyl 4-({[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}carbamoyl)butanoate
• 别名: methyl 5-oxo-5-{[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]amino}pentanoate

理论计算性质

JChem

• Acid pKa: 13.164284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9886482
• LogD (pH = 7.4): 3.9989378
• Log P: 3.9990711
• 摩尔折射率: 117.5854 cm^3
• 极化性: 44.4984 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -7.08
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 9