6-methyl-4-[3-(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: 673349
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(c2nc(on2)C)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2noc(n2)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C21H23N5O2/c1-13-22-18-12-27-19-8-4-3-6-15(19)10-17(18)21(23-13)26-9-5-7-16(11-26)20-24-14(2)28-25-20/h3-4,6,8,16H,5,7,9-12H2,1-2H3
• InChIKey: FSCMQDBHMZRMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(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: 6-methyl-4-[3-(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: 2-methyl-4-[3-(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): 4.030803
• LogD (pH = 7.4): 4.089873
• Log P: 4.090681
• 摩尔折射率: 107.645 cm^3
• 极化性: 39.465416 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: 2.03
• LOG S: -4.79
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 2