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

• ChemBase编号: 72366
• 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)c1ccccc1)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C18H17ClN2OS/c1-11(19)17(22)21-18-15(10-20)14-8-7-13(9-16(14)23-18)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3,(H,21,22)
• InChIKey: STNRKOCXVVIODB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104131
• PubChem CID: 71299985

理论计算性质

• Acid pKa: 10.171334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1251063
• LogD (pH = 7.4): 5.124417
• Log P: 5.125115
• 摩尔折射率: 94.2193 cm^3
• 极化性: 35.377087 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