6-{methyl[2-(methylsulfanyl)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: 735733
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CCSC)C
• Canonical SMILES: CSCCN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C16H19N3O2S/c1-19(7-8-22-2)16-17-13-10-21-14-6-4-3-5-11(14)9-12(13)15(20)18-16/h3-6H,7-10H2,1-2H3,(H,17,18,20)
• InChIKey: WYUIOCUIIDHUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[2-(methylsulfanyl)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-{methyl[2-(methylsulfanyl)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-{methyl[2-(methylthio)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.9829035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9919636
• LogD (pH = 7.4): 2.0258718
• Log P: 2.0364835
• 摩尔折射率: 89.9615 cm^3
• 极化性: 33.85515 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4