3-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

• ChemBase编号: 252750
• 分子式: C13H15ClN2OS
• 平均质量: 282.789
• 单一同位素质量: 282.05936179
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C#N)CCC(C2)C
• InChI: InChI=1S/C13H15ClN2OS/c1-8-2-3-9-10(7-15)13(18-11(9)6-8)16-12(17)4-5-14/h8H,2-6H2,1H3,(H,16,17)
• InChIKey: QKEWDWLJUJHGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• IUPAC传统名: 3-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• 别名: 3-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide

登记号

• MDL号: MFCD01350305
• PubChem SID: 164308660
• PubChem CID: 3438182

理论计算性质

• Acid pKa: 10.483499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6595552
• LogD (pH = 7.4): 3.6592193
• Log P: 3.6595595
• 摩尔折射率: 74.3298 cm^3
• 极化性: 27.743837 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.915

产品相关信息

• 纯度: 95%