3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)butanamide

• ChemBase编号: 819456
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NC1CCCc2c1cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C19H23N3O/c1-13(2)11-18(23)21-16-9-6-10-17-15(16)12-20-19(22-17)14-7-4-3-5-8-14/h3-5,7-8,12-13,16H,6,9-11H2,1-2H3,(H,21,23)
• InChIKey: FREUJUUXBOGLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)butanamide
• 别名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.46561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6471715
• LogD (pH = 7.4): 3.647398
• Log P: 3.6474009
• 摩尔折射率: 101.5851 cm^3
• 极化性: 35.79865 Å^3
• 极化表面积: 54.88 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: 3.02
• LOG S: -5.01
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3