3-methyl-7-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 739500
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1C(C=CC1)CCC)cc2
• Canonical SMILES: CCCC1C=CCN1C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C17H19N3O2/c1-3-5-13-6-4-9-20(13)16(21)12-7-8-14-15(10-12)18-11-19(2)17(14)22/h4,6-8,10-11,13H,3,5,9H2,1-2H3
• InChIKey: FVCXWYVXFNNYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-(2-propyl-2,5-dihydropyrrole-1-carbonyl)quinazolin-4-one
• 别名: 3-methyl-7-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9854277
• LogD (pH = 7.4): 1.9857628
• Log P: 1.9857671
• 摩尔折射率: 88.5613 cm^3
• 极化性: 31.580032 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3