2,2-dimethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

• ChemBase编号: 626889
• 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)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-19(2,3)18(23)22-16-11-7-10-15-14(16)12-20-17(21-15)13-8-5-4-6-9-13/h4-6,8-9,12,16H,7,10-11H2,1-3H3,(H,22,23)
• InChIKey: SEMPQWFJNXDGLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.393535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.045577
• LogD (pH = 7.4): 4.0458035
• Log P: 4.045807
• 摩尔折射率: 101.511 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.47
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3