2-(2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 744546
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)c1c(CN2CC(N3CCOCC3)C2)cccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)c1ccccc1CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-22-19-7-3-4-8-20(19)23-21(24-22)18-6-2-1-5-16(18)13-25-14-17(15-25)26-9-11-28-12-10-26/h1-2,5-6,17H,3-4,7-15H2,(H,23,24,27)
• InChIKey: MQQHASNEFHZQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-{2-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl}-5,6,7,8-tetrahydroquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015528465
• LogD (pH = 7.4): 1.670988
• Log P: 1.9021009
• 摩尔折射率: 110.8567 cm^3
• 极化性: 42.299706 Å^3
• 极化表面积: 57.17 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: 2.0
• LOG S: -3.68
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4