2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase编号: 715901
• 分子式: C25H22ClFN4O
• 平均质量: 448.9197832
• 单一同位素质量: 448.14661724
• SMILES: n1c(c2c(nc1CNC(=O)c1c(F)cccc1Cl)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H22ClFN4O/c26-19-12-6-13-20(27)23(19)25(32)29-16-22-30-21-14-5-4-11-18(21)24(31-22)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14H,7,10,15-16H2,(H,29,32)(H,28,30,31)
• InChIKey: FHOPYBYJBSHLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• 别名: 2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.866428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.943354
• LogD (pH = 7.4): 5.954557
• Log P: 5.9547153
• 摩尔折射率: 126.396 cm^3
• 极化性: 48.0273 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.93
• LOG S: -7.96
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8