3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 850827
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1c(C)noc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-16(15(2)27-23-14)7-8-19(26)24-9-11-25(12-10-24)20-17-5-3-4-6-18(17)21-13-22-20/h3-6,13H,7-12H2,1-2H3
• InChIKey: RCAOHYRJTATHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 4-{4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.109433
• LogD (pH = 7.4): 2.175057
• Log P: 2.1759632
• 摩尔折射率: 104.37 cm^3
• 极化性: 39.654606 Å^3
• 极化表面积: 75.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 75.36 Å^2