2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 226017
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C23H25N3O4/c1-30-17-10-8-16(9-11-17)12-13-24-21(27)15-26-19-6-3-2-5-18(19)22(28)25-14-4-7-20(25)23(26)29/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H,24,27)/t20-/m0/s1
• InChIKey: BMKTXKALCAFOBA-FQEVSTJZSA-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-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164281927
• PubChem CID: 71692007

理论计算性质

• Acid pKa: 14.533788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4422771
• LogD (pH = 7.4): 1.4422772
• Log P: 1.4422773
• 摩尔折射率: 112.2702 cm^3
• 极化性: 42.80982 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 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