1-cycloheptyl-6-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 343414
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(CC(C(=O)NCc2[nH]c(=O)c3c(n2)cccc3)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H28N4O3/c27-20-12-11-15(14-26(20)16-7-3-1-2-4-8-16)21(28)23-13-19-24-18-10-6-5-9-17(18)22(29)25-19/h5-6,9-10,15-16H,1-4,7-8,11-14H2,(H,23,28)(H,24,25,29)
• InChIKey: FRMKHJSTQAXLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.653239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.602163
• LogD (pH = 7.4): 1.6005388
• Log P: 1.6026295
• 摩尔折射率: 111.0064 cm^3
• 极化性: 41.745277 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 1.82
• LOG S: -3.65
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4