5-(3,4-dimethoxybenzoyl)-3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole

• ChemBase编号: 226998
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1=CN(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N2O3/c1-24-11-10-16-15-6-4-5-7-18(15)23-21(16)17(13-24)22(25)14-8-9-19(26-2)20(12-14)27-3/h4-9,12-13,23H,10-11H2,1-3H3
• InChIKey: NVJQDWAACMZZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxybenzoyl)-3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole
• IUPAC传统名: 5-(3,4-dimethoxybenzoyl)-3-methyl-1H,2H,6H-azepino[4,5-b]indole

登记号

• PubChem SID: 164282908
• PubChem CID: 71754140

理论计算性质

• Acid pKa: 15.06548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2125826
• LogD (pH = 7.4): 3.285603
• Log P: 3.2866182
• 摩尔折射率: 106.4651 cm^3
• 极化性: 41.43349 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