4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 396897
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)c1cc[n+]([O-])cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c25-20(15-9-11-24(26)12-10-15)23-18-8-4-7-17-16(18)13-21-19(22-17)14-5-2-1-3-6-14/h1-3,5-6,9-13,18H,4,7-8H2,(H,23,25)
• InChIKey: HZCOHVAKEFKSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.205839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4389721
• LogD (pH = 7.4): 1.4392015
• Log P: 1.4392045
• 摩尔折射率: 109.6345 cm^3
• 极化性: 37.355923 Å^3
• 极化表面积: 81.82 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.29
• 极化表面积: 81.82 Å^2
• 可自由旋转的化学键: 3