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

• ChemBase编号: 640796
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1CN(C(=O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C23H24N4O4/c1-31-17-6-4-5-15(11-17)13-27-14-16(9-10-21(27)28)22(29)24-12-20-25-19-8-3-2-7-18(19)23(30)26-20/h2-8,11,16H,9-10,12-14H2,1H3,(H,24,29)(H,25,26,30)
• InChIKey: UXUMKVAOCCRJLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.65316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92512584
• LogD (pH = 7.4): 0.9235012
• Log P: 0.92559224
• 摩尔折射率: 116.467 cm^3
• 极化性: 43.53914 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -3.38
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5