6-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 448369
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H24N4O2S/c1-26-11-10-22-6-8-23(9-7-22)19-20-16-13-25-17-5-3-2-4-14(17)12-15(16)18(24)21-19/h2-5H,6-13H2,1H3,(H,20,21,24)
• InChIKey: KAHBMERBYVFILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-{4-[2-(methylthio)ethyl]piperazin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.998618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34532937
• LogD (pH = 7.4): 1.3774949
• Log P: 1.6587149
• 摩尔折射率: 106.0116 cm^3
• 极化性: 40.176586 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 2.37
• LOG S: -3.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4