(15S)-13-ethyl-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 181487
• 分子式: C24H25N3O4S
• 平均质量: 451.538
• 单一同位素质量: 451.1565773
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCN1C(=O)[C@H]2N(C1=S)C(c1cc(OC)c(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H25N3O4S/c1-5-26-23(28)17-12-15-14-8-6-7-9-16(14)25-20(15)21(27(17)24(26)32)13-10-18(29-2)22(31-4)19(11-13)30-3/h6-11,17,21,25H,5,12H2,1-4H3/t17-,21?/m0/s1
• InChIKey: MIXRCGVCFFHVIK-PBVYKCSPSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-ethyl-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-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: (15S)-13-ethyl-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-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: 164237397
• PubChem CID: 16395212

理论计算性质

• Acid pKa: 14.870937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5501165
• LogD (pH = 7.4): 3.5501165
• Log P: 3.5501165
• 摩尔折射率: 125.8829 cm^3
• 极化性: 49.88862 Å^3
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 5
• 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