13-(3-methoxyphenyl)-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: 194128
• 分子式: C26H21N3O2S
• 平均质量: 439.52884
• 单一同位素质量: 439.13544793
• SMILES: N1(C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)C2N(C1=S)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3
• InChIKey: UCKCPSODOHUIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164250038
• PubChem CID: 3840677

理论计算性质

• Acid pKa: 13.245481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.16661
• LogD (pH = 7.4): 5.166609
• Log P: 5.16661
• 摩尔折射率: 127.9855 cm^3
• 极化性: 50.80395 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds