2-chloro-N-{3-cyano-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6,7-dihydro-1-benzothiophen-2-yl}acetamide hydrochloride

• ChemBase编号: 231608
• 分子式: C20H19Cl2N3OS
• 平均质量: 420.35536
• 单一同位素质量: 419.0625886
• SMILES: c1(c(c2c(s1)C(CC(=C2)/C=C/c1ncccc1)(C)C)C#N)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)C=C(CC2(C)C)/C=C/c1ccccn1.Cl
• InChI: InChI=1S/C20H18ClN3OS.ClH/c1-20(2)10-13(6-7-14-5-3-4-8-23-14)9-15-16(12-22)19(26-18(15)20)24-17(25)11-21;/h3-9H,10-11H2,1-2H3,(H,24,25);1H/b7-6+
• InChIKey: BMXQLGKYFWPBLS-UHDJGPCESA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6,7-dihydro-1-benzothiophen-2-yl}acetamide hydrochloride
• IUPAC传统名: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[(E)-2-(pyridin-2-yl)ethenyl]-6H-1-benzothiophen-2-yl}acetamide hydrochloride
• 别名: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[2-pyridin-2-ylvinyl]-6,7-dihydro-1-benzothien-2-yl}acetamide hydrochloride

登记号

• MDL号: MFCD08447124
• PubChem SID: 164287518
• PubChem CID: 43810389

理论计算性质

• Acid pKa: 10.192954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3865747
• LogD (pH = 7.4): 4.4449663
• Log P: 4.446442
• 摩尔折射率: 107.1597 cm^3
• 极化性: 39.818592 Å^3
• 极化表面积: 65.78 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): 3.82

产品相关信息

• 纯度: 95%
• 成盐信息: HCl