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

• ChemBase编号: 557281
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1c(c2c(nc1CNC(=O)Cc1cc(OC)ccc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C27H28N4O2/c1-33-22-13-7-11-21(17-22)18-26(32)29-19-25-30-24-15-6-5-14-23(24)27(31-25)28-16-8-12-20-9-3-2-4-10-20/h2-7,9-11,13-15,17H,8,12,16,18-19H2,1H3,(H,29,32)(H,28,30,31)
• InChIKey: BALAUIMGPXTDSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.193335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.112578
• LogD (pH = 7.4): 5.123814
• Log P: 5.12396
• 摩尔折射率: 131.8894 cm^3
• 极化性: 51.10472 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: 4.85
• LOG S: -6.81
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 9