4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(thiomorpholin-4-ylmethyl)quinazoline

• ChemBase编号: 852395
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(nc(nc2c1cccc2)CN1CCSCC1)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)c1nc(CN2CCSCC2)nc2c1cccc2
• InChI: InChI=1S/C22H25N5O2S/c28-22(19-6-3-13-29-19)27-9-7-26(8-10-27)21-17-4-1-2-5-18(17)23-20(24-21)16-25-11-14-30-15-12-25/h1-6,13H,7-12,14-16H2
• InChIKey: MAPKDPVRAWZOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(thiomorpholin-4-ylmethyl)quinazoline
• IUPAC传统名: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(thiomorpholin-4-ylmethyl)quinazoline
• 别名: 4-[4-(2-furoyl)-1-piperazinyl]-2-(4-thiomorpholinylmethyl)quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4446166
• LogD (pH = 7.4): 2.8890588
• Log P: 2.8990462
• 摩尔折射率: 120.3388 cm^3
• 极化性: 46.184433 Å^3
• 极化表面积: 65.71 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: 1.27
• LOG S: -3.72
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4