4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 532087
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2nc(nc3c2CCCC3)N2CCCC2)onc1C1COCC1
• Canonical SMILES: C1CCc2c(C1)nc(nc2c1onc(n1)C1CCOC1)N1CCCC1
• InChI: InChI=1S/C18H23N5O2/c1-2-6-14-13(5-1)15(20-18(19-14)23-8-3-4-9-23)17-21-16(22-25-17)12-7-10-24-11-12/h12H,1-11H2
• InChIKey: WMSBKIKRQBMZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-pyrrolidin-1-yl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3042448
• LogD (pH = 7.4): 3.304263
• Log P: 3.3042634
• 摩尔折射率: 105.6621 cm^3
• 极化性: 35.48221 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.97
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3