N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 398744
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1CC(OCC1)(C)C)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)C2CCOC(C2)(C)C)nc2c1cccc2
• InChI: InChI=1S/C28H35N5O3/c1-28(2)18-20(12-17-36-28)27(34)29-19-25-30-22-9-5-4-8-21(22)26(31-25)33-15-13-32(14-16-33)23-10-6-7-11-24(23)35-3/h4-11,20H,12-19H2,1-3H3,(H,29,34)
• InChIKey: WCCZUKBHNCIHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.275797
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2281895
• LogD (pH = 7.4): 4.236441
• Log P: 4.236548
• 摩尔折射率: 141.79 cm^3
• 极化性: 54.820396 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.88
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5