13-(2,4-dimethylphenyl)-10-phenyl-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: 194445
• 分子式: C27H23N3OS
• 平均质量: 437.55602
• 单一同位素质量: 437.15618337
• SMILES: N1(C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1C(=O)C2N(C1=S)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C27H23N3OS/c1-16-12-13-22(17(2)14-16)30-26(31)23-15-20-19-10-6-7-11-21(19)28-24(20)25(29(23)27(30)32)18-8-4-3-5-9-18/h3-14,23,25,28H,15H2,1-2H3
• InChIKey: NEPOQNDEHSXVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2,4-dimethylphenyl)-10-phenyl-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-(2,4-dimethylphenyl)-10-phenyl-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: 164250355
• PubChem CID: 3346107

理论计算性质

• Acid pKa: 13.247172
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.351124
• LogD (pH = 7.4): 6.351123
• Log P: 6.351124
• 摩尔折射率: 131.6047 cm^3
• 极化性: 51.85512 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

• 简要说明: Rotamers (1:1)
• 分类: Derivatives & analogs of Natural Compounds