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

• ChemBase编号: 639607
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H30N4O2/c1-17-23-20-16-28-21-8-4-3-7-18(21)15-19(20)22(24-17)26-12-10-25(11-13-26)9-5-6-14-27-2/h3-4,7-8H,5-6,9-16H2,1-2H3
• InChIKey: NMJILLOQODBMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxybutyl)piperazin-1-yl]-6-methyl-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-(4-methoxybutyl)piperazin-1-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[4-(4-methoxybutyl)piperazin-1-yl]-2-methyl-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): 1.1127653
• LogD (pH = 7.4): 2.8799932
• Log P: 3.4381847
• 摩尔折射率: 112.9252 cm^3
• 极化性: 42.643917 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.25
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6