1-(oxan-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 638254
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H26N4O3/c25-19(14-4-3-9-24(13-14)15-7-10-27-11-8-15)21-12-18-22-17-6-2-1-5-16(17)20(26)23-18/h1-2,5-6,14-15H,3-4,7-13H2,(H,21,25)(H,22,23,26)
• InChIKey: XIYOWSFCKQROCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.496455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1858706
• LogD (pH = 7.4): -2.2551925
• Log P: -0.41216055
• 摩尔折射率: 104.2412 cm^3
• 极化性: 39.06884 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4