13-(2-ethoxyphenyl)-10-methyl-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: 190617
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O2S/c1-3-27-19-11-7-6-10-17(19)25-21(26)18-12-15-14-8-4-5-9-16(14)23-20(15)13(2)24(18)22(25)28/h4-11,13,18,23H,3,12H2,1-2H3
• InChIKey: FXIRNUYLPZGBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-ethoxyphenyl)-10-methyl-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-(2-ethoxyphenyl)-10-methyl-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: 164246527
• PubChem CID: 3846386

理论计算性质

• Acid pKa: 13.263307
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1557527
• LogD (pH = 7.4): 4.1557517
• Log P: 4.1557527
• 摩尔折射率: 112.8701 cm^3
• 极化性: 44.87389 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 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