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

• ChemBase编号: 817007
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-24(14-19-22-18-7-3-2-6-17(18)20(26)23-19)21(27)15-5-4-10-25(13-15)16-8-11-28-12-9-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3,(H,22,23,26)
• InChIKey: CZJURMRMHMFQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxan-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(oxan-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-methyl-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: 9.492594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9618616
• LogD (pH = 7.4): -2.0287676
• Log P: -0.18896604
• 摩尔折射率: 109.1379 cm^3
• 极化性: 40.90575 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 2.38
• LOG S: -4.04
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4