2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]acetamide

• ChemBase编号: 257422
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(n(c2c(c1C#N)CCCC2)CC1OCCC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)c2c(n1CC1CCCO1)CCCC2
• InChI: InChI=1S/C16H20ClN3O2/c17-8-15(21)19-16-13(9-18)12-5-1-2-6-14(12)20(16)10-11-4-3-7-22-11/h11H,1-8,10H2,(H,19,21)
• InChIKey: NRUFLRSCJADFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
• 别名: 2-chloro-N-[3-cyano-1-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]acetamide

登记号

• MDL号: MFCD11505428
• PubChem SID: 164313332
• PubChem CID: 42959264

理论计算性质

• Acid pKa: 13.198937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6321843
• LogD (pH = 7.4): 2.6321836
• Log P: 2.6321843
• 摩尔折射率: 86.073 cm^3
• 极化性: 32.201725 Å^3
• 极化表面积: 67.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.133

产品相关信息

• 纯度: 95%