(cyclobutylmethyl)({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 686981
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(nc(nc2c1cccc2)CN(CC1OCCC1)CC1CCC1)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)c1nc(CN(CC2CCCO2)CC2CCC2)nc2c1cccc2
• InChI: InChI=1S/C28H35N5O3/c34-28(25-11-5-17-36-25)33-14-12-32(13-15-33)27-23-9-1-2-10-24(23)29-26(30-27)20-31(18-21-6-3-7-21)19-22-8-4-16-35-22/h1-2,5,9-11,17,21-22H,3-4,6-8,12-16,18-20H2
• InChIKey: HSLDFQOFERFRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl)({4-[4-(2-furoyl)-1-piperazinyl]-2-quinazolinyl}methyl)(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4905472
• LogD (pH = 7.4): 3.908164
• Log P: 4.0779095
• 摩尔折射率: 139.7764 cm^3
• 极化性: 54.135742 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.2
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8