2-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 759006
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CCN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H22FN5O2/c19-14-1-2-15-16(11-14)20-13-21-18(15)24-5-3-22(4-6-24)12-17(25)23-7-9-26-10-8-23/h1-2,11,13H,3-10,12H2
• InChIKey: QDOBHIAASKIWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 7-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10608435
• LogD (pH = 7.4): 0.9808181
• Log P: 1.0172778
• 摩尔折射率: 96.5838 cm^3
• 极化性: 37.244217 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.49
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3