N-(2,4-dimethoxyphenyl)-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: 225868
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C22H23N3O5/c1-29-14-9-10-16(19(12-14)30-2)23-20(26)13-25-17-7-4-3-6-15(17)21(27)24-11-5-8-18(24)22(25)28/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3,(H,23,26)/t18-/m0/s1
• InChIKey: HPLIELYZDSDFCP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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: 164281778
• PubChem CID: 7442498

理论计算性质

• Acid pKa: 11.955317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2890399
• LogD (pH = 7.4): 1.2890283
• Log P: 1.2890401
• 摩尔折射率: 110.9242 cm^3
• 极化性: 41.666454 Å^3
• 极化表面积: 88.18 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