N-(4-butoxyphenyl)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-13-carbothioamide

• ChemBase编号: 182725
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: c12n3c4c(c(=O)c1CCC2N(C(=S)Nc1ccc(cc1)OCCCC)CC3)cc(cc4)C
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=S)N1CCn2c3C1CCc3c(=O)c1c2ccc(c1)C
• InChI: InChI=1S/C26H29N3O2S/c1-3-4-15-31-19-8-6-18(7-9-19)27-26(32)29-14-13-28-22-11-5-17(2)16-21(22)25(30)20-10-12-23(29)24(20)28/h5-9,11,16,23H,3-4,10,12-15H2,1-2H3,(H,27,32)
• InChIKey: BPBTYYQMIRVLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butoxyphenyl)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbothioamide
• IUPAC传统名: N-(4-butoxyphenyl)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbothioamide

登记号

• PubChem SID: 164238635
• PubChem CID: 3132922

理论计算性质

• Acid pKa: 9.3301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.608651
• LogD (pH = 7.4): 5.6038947
• Log P: 5.608712
• 摩尔折射率: 136.0427 cm^3
• 极化性: 50.779053 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 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