7,8-dimethoxy-4-(5-methoxy-1H-indole-3-carbonyl)-3-methyl-2,3-dihydro-1H-3-benzazepine

• ChemBase编号: 224723
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(C(=O)C2=Cc3c(cc(c(c3)OC)OC)CCN2C)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)C1=Cc2cc(OC)c(cc2CCN1C)OC
• InChI: InChI=1S/C23H24N2O4/c1-25-8-7-14-10-21(28-3)22(29-4)11-15(14)9-20(25)23(26)18-13-24-19-6-5-16(27-2)12-17(18)19/h5-6,9-13,24H,7-8H2,1-4H3
• InChIKey: YLBVMEJIHJLHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-4-(5-methoxy-1H-indole-3-carbonyl)-3-methyl-2,3-dihydro-1H-3-benzazepine
• IUPAC传统名: 7,8-dimethoxy-2-(5-methoxy-1H-indole-3-carbonyl)-3-methyl-4,5-dihydro-3-benzazepine

登记号

• PubChem SID: 164280633
• PubChem CID: 52905243

理论计算性质

• Acid pKa: 13.434035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.194667
• LogD (pH = 7.4): 3.2154794
• Log P: 3.2157516
• 摩尔折射率: 114.3569 cm^3
• 极化性: 43.946255 Å^3
• 极化表面积: 63.79 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