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

• ChemBase编号: 501953
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nc2c(C(NC(=O)CCC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-4-5-16(23)20-14-10-18(2,3)11-15-13(14)12-19-17(21-15)22-6-8-24-9-7-22/h12,14H,4-11H2,1-3H3,(H,20,23)
• InChIKey: HUWLKZAYMSVOKI-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]butanamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]butanamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.259478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1528087
• LogD (pH = 7.4): 2.1574993
• Log P: 2.1575596
• 摩尔折射率: 94.0982 cm^3
• 极化性: 35.831856 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2