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

• ChemBase编号: 227947
• 分子式: C23H24N2O6S
• 平均质量: 456.51146
• 单一同位素质量: 456.1355075
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)CN3C(=O)Cc4c(C=C3)cc(c(c4)OC)OC)cc2)CC1)C
• Canonical SMILES: COc1cc2C=CN(C(=O)Cc2cc1OC)CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
• InChI: InChI=1S/C23H24N2O6S/c1-30-21-11-15-6-8-24(23(27)13-18(15)12-22(21)31-2)14-20(26)17-4-5-19-16(10-17)7-9-25(19)32(3,28)29/h4-6,8,10-12H,7,9,13-14H2,1-3H3
• InChIKey: FJLWBANBEZYXNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283857
• PubChem CID: 71755067

理论计算性质

• Acid pKa: 15.806001
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.93955475
• LogD (pH = 7.4): 0.93955475
• Log P: 0.93955475
• 摩尔折射率: 120.1015 cm^3
• 极化性: 46.50844 Å^3
• 极化表面积: 93.22 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