N-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 189834
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCCO)CCCC2
• Canonical SMILES: OCCNC(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19)
• InChIKey: WXFKWQAZHFKCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

登记号

• PubChem SID: 164245744
• PubChem CID: 1604980

理论计算性质

• Acid pKa: 14.85796
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6725699
• LogD (pH = 7.4): 1.67257
• Log P: 1.67257
• 摩尔折射率: 74.9256 cm^3
• 极化性: 29.144653 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 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