2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(2-methoxyphenoxy)ethyl]acetamide

• ChemBase编号: 225886
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C23H25N3O5/c1-30-19-10-4-5-11-20(19)31-14-12-24-21(27)15-26-17-8-3-2-7-16(17)22(28)25-13-6-9-18(25)23(26)29/h2-5,7-8,10-11,18H,6,9,12-15H2,1H3,(H,24,27)/t18-/m0/s1
• InChIKey: HOTWXZMUEWNRKI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
• IUPAC传统名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(2-methoxyphenoxy)ethyl]acetamide

登记号

• PubChem SID: 164281796
• PubChem CID: 71691898

理论计算性质

• Acid pKa: 14.461284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0731924
• LogD (pH = 7.4): 1.0731925
• Log P: 1.0731926
• 摩尔折射率: 113.4548 cm^3
• 极化性: 43.51372 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 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