1-(2-ethoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204013
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCO)c1c(OCC)cccc1
• Canonical SMILES: OCCNC(=O)c1nc(c2ccccc2OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-2-28-19-10-6-4-8-15(19)20-21-16(14-7-3-5-9-17(14)24-21)13-18(25-20)22(27)23-11-12-26/h3-10,13,24,26H,2,11-12H2,1H3,(H,23,27)
• InChIKey: UBXQSHYEXROOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-ethoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164259923
• PubChem CID: 5574606

理论计算性质

• Acid pKa: 12.19775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8754892
• LogD (pH = 7.4): 2.8754842
• Log P: 2.8754904
• 摩尔折射率: 107.1867 cm^3
• 极化性: 44.677628 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6
• 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