3-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 662783
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-17-22(31-15-14-30-17)24(29)26-16-21-27-20-12-6-5-11-19(20)23(28-21)25-13-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12H,7,10,13-16H2,1H3,(H,26,29)(H,25,27,28)
• InChIKey: DCOCZFRJXMVSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.437445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6972704
• LogD (pH = 7.4): 2.7083726
• Log P: 2.7085197
• 摩尔折射率: 122.6496 cm^3
• 极化性: 46.741886 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.72
• LOG S: -6.67
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8