methyl 2-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 463667
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(C(=O)N(Cc2[nH]c(=O)c3c(n2)cccc3)C)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H22N4O4/c1-21(17(24)14-9-5-6-10-22(14)18(25)26-2)11-15-19-13-8-4-3-7-12(13)16(23)20-15/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,19,20,23)
• InChIKey: WXJZKTLRJRXBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{methyl[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl}piperidine-1-carboxylate
• 别名: methyl 2-({methyl[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]amino}carbonyl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.648884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6914053
• LogD (pH = 7.4): 0.68972445
• Log P: 0.6918397
• 摩尔折射率: 96.3012 cm^3
• 极化性: 35.852276 Å^3
• 极化表面积: 91.31 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: 0.23
• LOG S: -3.32
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4