N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-3-carboxamide

• ChemBase编号: 418775
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)c1cocc1
• Canonical SMILES: O=C(c1cocc1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H17N3O2/c23-19(14-9-10-24-12-14)22-17-8-4-7-16-15(17)11-20-18(21-16)13-5-2-1-3-6-13/h1-3,5-6,9-12,17H,4,7-8H2,(H,22,23)
• InChIKey: HVIHKPOKWYVDTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.17963
• LogD (pH = 7.4): 3.179856
• Log P: 3.1798592
• 摩尔折射率: 100.9925 cm^3
• 极化性: 34.661194 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.51
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3