N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-ethenylbenzamide

• ChemBase编号: 611868
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc2c(C(NC(=O)c3ccc(C=C)cc3)CCC2)cn1)N(C)C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C19H22N4O/c1-4-13-8-10-14(11-9-13)18(24)21-16-6-5-7-17-15(16)12-20-19(22-17)23(2)3/h4,8-12,16H,1,5-7H2,2-3H3,(H,21,24)
• InChIKey: VRJFZXCKICSFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-ethenylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-ethenylbenzamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-4-vinylbenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.33

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.0415325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2275949
• LogD (pH = 7.4): 3.2346747
• Log P: 3.2347658
• 摩尔折射率: 97.1289 cm^3
• 极化性: 35.85545 Å^3
• 极化表面积: 58.12 Å^2