3-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 119495
• 分子式: C14H17ClN2O2
• 平均质量: 280.74998
• 单一同位素质量: 280.09785547
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)CCCl
• Canonical SMILES: COc1cc2c(CCNC(=O)CCCl)c[nH]c2cc1
• InChI: InChI=1S/C14H17ClN2O2/c1-19-11-2-3-13-12(8-11)10(9-17-13)5-7-16-14(18)4-6-15/h2-3,8-9,17H,4-7H2,1H3,(H,16,18)
• InChIKey: ZGFSRHKRTMFUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• 别名: 3-chloro-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)propanamide

登记号

• PubChem SID: 162107627
• PubChem CID: 1713726

理论计算性质

• Acid pKa: 14.309733
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9219693
• LogD (pH = 7.4): 1.9219693
• Log P: 1.9219693
• 摩尔折射率: 75.7325 cm^3
• 极化性: 30.273127 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true