2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide

• ChemBase编号: 786076
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1c(c2c(nc1CNC(=O)C(c1ccccc1)OC)cccc2)NCCCc1ccccc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C27H28N4O2/c1-33-25(21-14-6-3-7-15-21)27(32)29-19-24-30-23-17-9-8-16-22(23)26(31-24)28-18-10-13-20-11-4-2-5-12-20/h2-9,11-12,14-17,25H,10,13,18-19H2,1H3,(H,29,32)(H,28,30,31)
• InChIKey: SJTDSUZUYBKJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• 别名: 2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.626431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.173532
• LogD (pH = 7.4): 5.1847625
• Log P: 5.18491
• 摩尔折射率: 131.5156 cm^3
• 极化性: 51.11765 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.91
• LOG S: -6.55
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 9