2-{3-[(3-methoxyphenyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 484706
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)N(Cc2c1cccc2)Cc1cc(OC)ccc1)CC(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: COc1cccc(c1)CN1Cc2ccccc2N(C1=O)CC(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C28H36N4O4/c1-35-24-9-6-7-22(17-24)18-30-19-23-8-2-3-10-25(23)32(27(30)34)20-26(33)29-21-28(11-4-5-12-28)31-13-15-36-16-14-31/h2-3,6-10,17H,4-5,11-16,18-21H2,1H3,(H,29,33)
• InChIKey: GIRGTPAQLPJTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-methoxyphenyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-{3-[(3-methoxyphenyl)methyl]-2-oxo-4H-quinazolin-1-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide
• 别名: 2-[3-(3-methoxybenzyl)-2-oxo-3,4-dihydro-1(2H)-quinazolinyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.989023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77777225
• LogD (pH = 7.4): 2.2675743
• Log P: 2.4801893
• 摩尔折射率: 138.3373 cm^3
• 极化性: 53.631973 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.7
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7