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

• ChemBase编号: 324187
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2c3c(ncn2)cccc3)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCN(CC1)c1ncnc2c1cccc2)C
• InChI: InChI=1S/C22H23N5OS/c1-15-7-8-20(29-15)22-25-19(16(2)28-22)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: WDEUKAFGHAIEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 4-(4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• 别名: 4-(4-{[5-methyl-2-(5-methyl-2-thienyl)-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): 3.2430494
• LogD (pH = 7.4): 4.3120294
• Log P: 4.36986
• 摩尔折射率: 126.59 cm^3
• 极化性: 45.239445 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 3.61
• LOG S: -4.92
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4