4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 523041
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(N3CCC(c4nc(on4)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H21N5O2/c1-13-23-19(24-27-13)14-6-8-25(9-7-14)20-16-10-15-4-2-3-5-18(15)26-11-17(16)21-12-22-20/h2-5,12,14H,6-11H2,1H3
• InChIKey: UVXVUMIETHOUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.338148
• LogD (pH = 7.4): 3.3444636
• Log P: 3.3445446
• 摩尔折射率: 103.1746 cm^3
• 极化性: 37.704445 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.43
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 2