N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(thiophen-3-yl)propanamide

• ChemBase编号: 462616
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCc1cscc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCc1cscc1
• InChI: InChI=1S/C21H21N3OS/c25-20(10-9-15-11-12-26-14-15)23-18-7-4-8-19-17(18)13-22-21(24-19)16-5-2-1-3-6-16/h1-3,5-6,11-14,18H,4,7-10H2,(H,23,25)
• InChIKey: DWZZMDAMBXTHHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.258278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2338896
• LogD (pH = 7.4): 4.2341156
• Log P: 4.2341185
• 摩尔折射率: 114.2373 cm^3
• 极化性: 40.34483 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.8
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5