4-{4-[2-(methylsulfanyl)ethyl]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: 778998
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(N3CCN(CC3)CCSC)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CSCCN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4OS/c1-25-11-10-22-6-8-23(9-7-22)19-16-12-15-4-2-3-5-18(15)24-13-17(16)20-14-21-19/h2-5,14H,6-13H2,1H3
• InChIKey: TXCGYVSZTZYBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(methylsulfanyl)ethyl]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: 4-{4-[2-(methylsulfanyl)ethyl]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: 4-{4-[2-(methylthio)ethyl]piperazin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2314254
• LogD (pH = 7.4): 2.8418303
• Log P: 3.1585474
• 摩尔折射率: 104.8732 cm^3
• 极化性: 39.564884 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4