2-(1-methyl-1H-indol-3-yl)-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 226796
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCC1CCOCC1
• InChI: InChI=1S/C17H22N2O2/c1-19-12-14(15-4-2-3-5-16(15)19)10-17(20)18-11-13-6-8-21-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,18,20)
• InChIKey: QZNAJJJSPQSQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-methylindol-3-yl)-N-(oxan-4-ylmethyl)acetamide

登记号

• PubChem SID: 164282706
• PubChem CID: 71753948

理论计算性质

• Acid pKa: 15.988807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7719524
• LogD (pH = 7.4): 1.7719525
• Log P: 1.7719525
• 摩尔折射率: 83.3612 cm^3
• 极化性: 33.20353 Å^3
• 极化表面积: 43.26 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