N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pent-4-enamide

• ChemBase编号: 590263
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc2c(C(NC(=O)CCC=C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: C=CCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-4-5-6-17(24)21-15-11-19(2,3)12-16-14(15)13-20-18(22-16)23-7-9-25-10-8-23/h4,13,15H,1,5-12H2,2-3H3,(H,21,24)
• InChIKey: DXXBXWIKYHABME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pent-4-enamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]pent-4-enamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.274109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2933893
• LogD (pH = 7.4): 2.29808
• Log P: 2.2981403
• 摩尔折射率: 98.7433 cm^3
• 极化性: 37.426193 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5