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

• ChemBase编号: 402972
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc2c(C(NC(=O)C3CCOCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(C1CCOCC1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H24N4O2/c1-20(2)16-17-10-12-13(4-3-5-14(12)19-16)18-15(21)11-6-8-22-9-7-11/h10-11,13H,3-9H2,1-2H3,(H,18,21)
• InChIKey: NZNLDKGUBZRAJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.089604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0577228
• LogD (pH = 7.4): 1.064804
• Log P: 1.064895
• 摩尔折射率: 85.5228 cm^3
• 极化性: 32.1589 Å^3
• 极化表面积: 67.35 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: 0.01
• LOG S: -3.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2