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

• ChemBase编号: 226018
• 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)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)13-24-21(27)14-26-17-7-4-3-6-16(17)22(28)25-11-5-8-18(25)23(26)29/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3,(H,24,27)/t18-/m0/s1
• InChIKey: UHBSCFGZOOZWJD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

登记号

• PubChem SID: 164281928
• PubChem CID: 71692008

理论计算性质

• Acid pKa: 14.414198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9959447
• LogD (pH = 7.4): 0.99594474
• Log P: 0.9959448
• 摩尔折射率: 113.9784 cm^3
• 极化性: 43.50918 Å^3
• 极化表面积: 88.18 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