6-{4-[(methylsulfanyl)methyl]piperidin-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: 656848
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H23N3O2S/c1-25-12-13-6-8-22(9-7-13)19-20-16-11-24-17-5-3-2-4-14(17)10-15(16)18(23)21-19/h2-5,13H,6-12H2,1H3,(H,20,21,23)
• InChIKey: IJZDBIYDKGZULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(methylsulfanyl)methyl]piperidin-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-[(methylsulfanyl)methyl]piperidin-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-[(methylthio)methyl]piperidin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.977876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6190965
• LogD (pH = 7.4): 2.6504674
• Log P: 2.6611533
• 摩尔折射率: 102.0575 cm^3
• 极化性: 38.648212 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 3.0
• LOG S: -4.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3