4-(4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline

• ChemBase编号: 553426
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(oc(c1CN1CCN(c2c3c(ncn2)cccc3)CC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCN(CC1)c1ncnc2c1cccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-15-7-8-20(28-15)22-25-19(16(2)29-22)13-26-9-11-27(12-10-26)21-17-5-3-4-6-18(17)23-14-24-21/h3-8,14H,9-13H2,1-2H3
• InChIKey: XYVLNHWKBJWZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 4-(4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• 别名: 4-(4-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0421278
• LogD (pH = 7.4): 3.1434705
• Log P: 3.2066596
• 摩尔折射率: 122.1844 cm^3
• 极化性: 43.44913 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.21
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4