5-(methoxymethyl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 820973
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1c(c2c(nc1CNC(=O)c1oc(cc1)COC)cccc2)NCCCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H26N4O3/c1-31-17-19-13-14-22(32-19)25(30)27-16-23-28-21-12-6-5-11-20(21)24(29-23)26-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-14H,7,10,15-17H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: FFZLDGJQMDTSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.610351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9754808
• LogD (pH = 7.4): 3.9866824
• Log P: 3.9868274
• 摩尔折射率: 125.2103 cm^3
• 极化性: 47.735912 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -6.94
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 9