N,1-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 703882
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(n1C)c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H20N4O2/c1-25(14-20-23-17-11-7-6-10-16(17)21(27)24-20)22(28)19-13-12-18(26(19)2)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3,(H,23,24,27)
• InChIKey: BVXUWBSIMMOVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5-phenylpyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.648687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5363307
• LogD (pH = 7.4): 2.5346828
• Log P: 2.5367956
• 摩尔折射率: 110.3073 cm^3
• 极化性: 41.503685 Å^3
• 极化表面积: 66.7 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4