N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 679998
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H17N3O2/c1-22(14-10-12-6-2-3-7-13(12)11-14)19(24)17-20-16-9-5-4-8-15(16)18(23)21-17/h2-9,14H,10-11H2,1H3,(H,20,21,23)
• InChIKey: AHOGVGCOGNSUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.763952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4841404
• LogD (pH = 7.4): 2.3510284
• Log P: 2.486234
• 摩尔折射率: 93.1478 cm^3
• 极化性: 34.256847 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.6
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2