6-{[2-(1,3-thiazol-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 755668
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1ncsc1
• Canonical SMILES: O=c1[nH]c(NCCc2cscn2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H16N4O2S/c22-16-13-7-11-3-1-2-4-15(11)23-8-14(13)20-17(21-16)18-6-5-12-9-24-10-19-12/h1-4,9-10H,5-8H2,(H2,18,20,21,22)
• InChIKey: ACNJTBSTDXFRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1,3-thiazol-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[2-(1,3-thiazol-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[2-(1,3-thiazol-4-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6584396
• LogD (pH = 7.4): 1.674408
• Log P: 1.6838888
• 摩尔折射率: 91.5391 cm^3
• 极化性: 34.428574 Å^3
• 极化表面积: 75.61 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: 2
• Log P: 1.79
• LOG S: -3.21
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4