N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 451068
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(c2c(nc(n1)CNC(=O)c1cc3c(OCCO3)cc1)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H24N4O3/c1-15-5-4-6-17-21(15)25-20(26-22(17)27-9-2-3-10-27)14-24-23(28)16-7-8-18-19(13-16)30-12-11-29-18/h4-8,13H,2-3,9-12,14H2,1H3,(H,24,28)
• InChIKey: GKTBTWGSIHESNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4275465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7687259
• LogD (pH = 7.4): 3.7780344
• Log P: 3.7781546
• 摩尔折射率: 115.1806 cm^3
• 极化性: 44.157017 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.37
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4