10-(3,4-dimethoxyphenyl)-13-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: 189979
• 分子式: C27H23N3O3S
• 平均质量: 469.55482
• 单一同位素质量: 469.14601261
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(C2=S)c1ccccc1
• InChI: InChI=1S/C27H23N3O3S/c1-32-22-13-12-16(14-23(22)33-2)25-24-19(18-10-6-7-11-20(18)28-24)15-21-26(31)29(27(34)30(21)25)17-8-4-3-5-9-17/h3-14,21,25,28H,15H2,1-2H3
• InChIKey: JQMLLQQABAIHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3,4-dimethoxyphenyl)-13-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: 10-(3,4-dimethoxyphenyl)-13-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: 164245889
• PubChem CID: 3667542

理论计算性质

• Acid pKa: 13.246705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0089383
• LogD (pH = 7.4): 5.008938
• Log P: 5.0089383
• 摩尔折射率: 134.4487 cm^3
• 极化性: 53.29713 Å^3
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 4
• 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