7,8-dimethoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase编号: 227701
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)CN1C(=O)Cc2c(C=C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1C=Cc3c(CC1=O)cc(c(c3)OC)OC)c(n2C)C
• InChI: InChI=1S/C25H26N2O5/c1-15-25(19-13-18(30-3)6-7-20(19)26(15)2)21(28)14-27-9-8-16-10-22(31-4)23(32-5)11-17(16)12-24(27)29/h6-11,13H,12,14H2,1-5H3
• InChIKey: OEWDEKMRRRTKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC传统名: 7,8-dimethoxy-3-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-1H-3-benzazepin-2-one

登记号

• PubChem SID: 164283611
• PubChem CID: 71754824

理论计算性质

• Acid pKa: 15.527209
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.667179
• LogD (pH = 7.4): 2.667179
• Log P: 2.667179
• 摩尔折射率: 122.8081 cm^3
• 极化性: 47.61427 Å^3
• 极化表面积: 70.0 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