14,14-dimethyl-9-(2-methylpropanoyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase编号: 185675
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)c1cc(c(c(c1)OC)OC)OC)C(=O)C(C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(Nc3c(N1C(=O)C(C)C)cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C28H34N2O5/c1-16(2)27(32)30-20-11-9-8-10-18(20)29-19-14-28(3,4)15-21(31)24(19)25(30)17-12-22(33-5)26(35-7)23(13-17)34-6/h8-13,16,25,29H,14-15H2,1-7H3
• InChIKey: CWRHJPQXJULNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,14-dimethyl-9-(2-methylpropanoyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC传统名: 14,14-dimethyl-9-(2-methylpropanoyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

登记号

• PubChem SID: 164241585
• PubChem CID: 2874649

理论计算性质

• Acid pKa: 12.566278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9705126
• LogD (pH = 7.4): 3.97051
• Log P: 3.9705129
• 摩尔折射率: 137.1244 cm^3
• 极化性: 52.122643 Å^3
• 极化表面积: 77.1 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: Rare Derivatives of Natural Compounds