2-methyl-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}butanamide

• ChemBase编号: 203045
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(nc(NC(=O)C(CC)C)nc2)CC(CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: CCC(C(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H27N3O2/c1-5-14(4)21(27)25-22-23-12-18-19(24-22)10-17(11-20(18)26)16-8-6-15(7-9-16)13(2)3/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,23,24,25,27)
• InChIKey: GBOBWLUFIBYMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}butanamide
• IUPAC传统名: N-[7-(4-isopropylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-methylbutanamide

登记号

• PubChem SID: 164258955
• PubChem CID: 4668795

理论计算性质

• Acid pKa: 11.909676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5019493
• LogD (pH = 7.4): 4.501937
• Log P: 4.50195
• 摩尔折射率: 108.013 cm^3
• 极化性: 40.679947 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds