4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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: 816722
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(N3CCC(Cc4nc(no4)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H23N5O2/c1-14-24-20(28-25-14)10-15-6-8-26(9-7-15)21-17-11-16-4-2-3-5-19(16)27-12-18(17)22-13-23-21/h2-5,13,15H,6-12H2,1H3
• InChIKey: RMTFDNZYRDGUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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): 3.529653
• LogD (pH = 7.4): 3.5359719
• Log P: 3.5360532
• 摩尔折射率: 107.7497 cm^3
• 极化性: 39.541008 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: 2.09
• LOG S: -4.85
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3