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

• ChemBase编号: 224534
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: c1(C(=O)C2=Cc3c(cc(c(c3)OC)OC)CCN2C)c([nH]c2c1cc(cc2)F)C
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1c(C)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C23H23FN2O3/c1-13-22(17-12-16(24)5-6-18(17)25-13)23(27)19-9-15-11-21(29-4)20(28-3)10-14(15)7-8-26(19)2/h5-6,9-12,25H,7-8H2,1-4H3
• InChIKey: KXDLFVHDFRTDKT-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-3-methyl-2,3-dihydro-1H-3-benzazepine
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indole-3-carbonyl)-7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine

登记号

• PubChem SID: 164280444
• PubChem CID: 52905051

理论计算性质

• Acid pKa: 13.473141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6935174
• LogD (pH = 7.4): 3.7153997
• Log P: 3.7156863
• 摩尔折射率: 113.2598 cm^3
• 极化性: 42.837284 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