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

• ChemBase编号: 72449
• 分子式: C18H17ClN2OS
• 平均质量: 344.85838
• 单一同位素质量: 344.07501185
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: N#Cc1c(NC(=O)C(c2ccccc2)Cl)sc2c1CCC(C2)C
• InChI: InChI=1S/C18H17ClN2OS/c1-11-7-8-13-14(10-20)18(23-15(13)9-11)21-17(22)16(19)12-5-3-2-4-6-12/h2-6,11,16H,7-9H2,1H3,(H,21,22)
• InChIKey: PKJYMRONSNKLSF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104322
• PubChem CID: 71300042

理论计算性质

• Acid pKa: 10.093555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.358966
• LogD (pH = 7.4): 5.3581414
• Log P: 5.3589764
• 摩尔折射率: 93.9883 cm^3
• 极化性: 35.449944 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT