(8S)-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 204376
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25N3O4/c1-4-31-19-10-9-14(11-20(19)30-3)23-22-16(15-7-5-6-8-17(15)25-22)12-18-24(29)26(2)13-21(28)27(18)23/h5-11,18,23,25H,4,12-13H2,1-3H3/t18-,23?/m0/s1
• InChIKey: QTUWSKMSFWZRMM-XNUZUHMRSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164260286
• PubChem CID: 16401123

理论计算性质

• Acid pKa: 15.16992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0575724
• LogD (pH = 7.4): 2.0575724
• Log P: 2.0575724
• 摩尔折射率: 115.9897 cm^3
• 极化性: 45.839886 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4
• 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