3-[(4-methylphenyl)methyl]-1-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 459051
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(Cc2c1cccc2)Cc1ccc(cc1)C)CC(=O)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)C(=O)CN1C(=O)N(Cc2ccc(cc2)C)Cc2c1cccc2
• InChI: InChI=1S/C28H35N5O3/c1-21-6-8-22(9-7-21)18-32-19-23-4-2-3-5-25(23)33(28(32)36)20-27(35)31-14-10-24(11-15-31)30-16-12-26(34)29-13-17-30/h2-9,24H,10-20H2,1H3,(H,29,34)
• InChIKey: PRPRTOUOBAHPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylphenyl)methyl]-1-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 3-[(4-methylphenyl)methyl]-1-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]ethyl}-4H-quinazolin-2-one
• 别名: 3-(4-methylbenzyl)-1-{2-oxo-2-[4-(5-oxo-1,4-diazepan-1-yl)-1-piperidinyl]ethyl}-3,4-dihydro-2(1H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 14.455107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8018472
• LogD (pH = 7.4): -0.1253505
• Log P: 1.2833542
• 摩尔折射率: 139.4006 cm^3
• 极化性: 53.394363 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.67
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 5