4-{4-[(methylsulfanyl)methyl]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: 793126
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c12c(N3CCC(CC3)CSC)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CSCC1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3OS/c1-24-12-14-6-8-22(9-7-14)19-16-10-15-4-2-3-5-18(15)23-11-17(16)20-13-21-19/h2-5,13-14H,6-12H2,1H3
• InChIKey: GJZHDXXTZCVPPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9297004
• LogD (pH = 7.4): 3.9360166
• Log P: 3.9360979
• 摩尔折射率: 100.9191 cm^3
• 极化性: 38.038147 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.52
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3