13-(4-methylphenyl)-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: 194895
• 分子式: C20H17N3OS
• 平均质量: 347.43348
• 单一同位素质量: 347.10923318
• SMILES: C1(=S)N(C(=O)C2N1Cc1c(C2)c2c([nH]1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3OS/c1-12-6-8-13(9-7-12)23-19(24)18-10-15-14-4-2-3-5-16(14)21-17(15)11-22(18)20(23)25/h2-9,18,21H,10-11H2,1H3
• InChIKey: PBSKQEKRLJVDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(4-methylphenyl)-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-(4-methylphenyl)-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: 164250805
• PubChem CID: 3540876

理论计算性质

• Acid pKa: 13.291683
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.053462
• LogD (pH = 7.4): 4.0534616
• Log P: 4.053462
• 摩尔折射率: 102.2807 cm^3
• 极化性: 40.457256 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