10,13-diphenyl-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: 188350
• 分子式: C25H19N3OS
• 平均质量: 409.50286
• 单一同位素质量: 409.12488324
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccccc1)c1ccccc1
• Canonical SMILES: S=C1N(c2ccccc2)C(=O)C2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2
• InChIKey: LXOZEAWFTNVFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10,13-diphenyl-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: 10,13-diphenyl-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: 164244260
• PubChem CID: 2947672

理论计算性质

• Acid pKa: 13.246713
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.3242807
• LogD (pH = 7.4): 5.3242803
• Log P: 5.3242807
• 摩尔折射率: 121.5223 cm^3
• 极化性: 48.322693 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds