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

• ChemBase编号: 226522
• 分子式: C23H26N2O5S
• 平均质量: 442.52794
• 单一同位素质量: 442.15624294
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)C3=Cc4c(cc(c(c4)OC)OC)CCN3C)cc2)CC1)C
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
• InChI: InChI=1S/C23H26N2O5S/c1-24-9-7-15-13-21(29-2)22(30-3)14-18(15)12-20(24)23(26)17-5-6-19-16(11-17)8-10-25(19)31(4,27)28/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: JCUFZDFXUAGSNO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282432
• PubChem CID: 71753687

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.899268
• LogD (pH = 7.4): 1.9112104
• Log P: 1.9113648
• 摩尔折射率: 121.6967 cm^3
• 极化性: 46.33046 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 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