2-(2,3-dihydro-1H-isoindol-2-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 539196
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)CN1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-23(12-18-21-17-9-5-4-8-16(17)20(26)22-18)19(25)13-24-10-14-6-2-3-7-15(14)11-24/h2-9H,10-13H2,1H3,(H,21,22,26)
• InChIKey: UKQVIJGSVYMNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.649137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30059963
• LogD (pH = 7.4): 1.2147676
• Log P: 1.2590322
• 摩尔折射率: 101.6863 cm^3
• 极化性: 37.622295 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4