13-ethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 190296
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CC
• Canonical SMILES: CCN1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C15H15N3OS/c1-2-17-14(19)13-7-10-9-5-3-4-6-11(9)16-12(10)8-18(13)15(17)20/h3-6,13,16H,2,7-8H2,1H3
• InChIKey: SKPRNDMTZCEEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-ethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC传统名: 13-ethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

登记号

• PubChem SID: 164246206
• PubChem CID: 2947244

理论计算性质

• Acid pKa: 14.980744
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2388902
• LogD (pH = 7.4): 2.2388902
• Log P: 2.2388902
• 摩尔折射率: 82.2105 cm^3
• 极化性: 32.76436 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds