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

• ChemBase编号: 417462
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)CC2CCCO2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-23-20-15-28-21-7-3-2-5-17(21)13-19(20)22(24-16)26-10-8-25(9-11-26)14-18-6-4-12-27-18/h2-3,5,7,18H,4,6,8-15H2,1H3
• InChIKey: CFGAOAVWXZAUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(oxolan-2-ylmethyl)piperazin-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-[4-(oxolan-2-ylmethyl)piperazin-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-[4-(tetrahydrofuran-2-ylmethyl)piperazin-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): 1.4851222
• LogD (pH = 7.4): 3.0646226
• Log P: 3.3253696
• 摩尔折射率: 110.6264 cm^3
• 极化性: 41.915607 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.79
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3