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

• ChemBase编号: 224860
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1c([nH]c2c1cc(cc2)F)C
• Canonical SMILES: COc1cc2C=C(C(=O)c3c(C)[nH]c4c3cc(F)cc4)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C25H27FN2O3/c1-14-23(18-12-17(26)7-8-19(18)27-14)24(29)20-9-15-10-21(30-5)22(31-6)11-16(15)13-25(2,3)28(20)4/h7-12,27H,13H2,1-6H3
• InChIKey: IBZUDMGFXTYXGM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280770
• PubChem CID: 52905388

理论计算性质

• Acid pKa: 13.471458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.346602
• LogD (pH = 7.4): 4.4119377
• Log P: 4.412838
• 摩尔折射率: 122.3168 cm^3
• 极化性: 46.520462 Å^3
• 极化表面积: 54.56 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