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

• ChemBase编号: 231501
• 分子式: C20H19ClN2O2S
• 平均质量: 386.89506
• 单一同位素质量: 386.08557654
• SMILES: c1(c(c2c(s1)C(CC(=C2)/C=C/c1oc(cc1)C)(C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)C=C(CC2(C)C)/C=C/c1ccc(o1)C
• InChI: InChI=1S/C20H19ClN2O2S/c1-12-4-6-14(25-12)7-5-13-8-15-16(11-22)19(23-17(24)10-21)26-18(15)20(2,3)9-13/h4-8H,9-10H2,1-3H3,(H,23,24)/b7-5+
• InChIKey: AWESZRRECXKIEA-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6,7-dihydro-1-benzothiophen-2-yl}acetamide
• IUPAC传统名: 2-chloro-N-{3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl}acetamide
• 别名: 2-Chloro-N-{3-cyano-7,7-dimethyl-5-[2-(5-methyl-furan-2-yl)-vinyl]-6,7-dihydro-benzo[b]thiophen-2-yl}-acetamide

登记号

• MDL号: MFCD03984465
• PubChem SID: 164287411
• PubChem CID: 2369660

理论计算性质

• Acid pKa: 10.192953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.690253
• LogD (pH = 7.4): 4.689597
• Log P: 4.6902614
• 摩尔折射率: 107.3043 cm^3
• 极化性: 39.36754 Å^3
• 极化表面积: 66.03 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): 4.988

产品相关信息

• 纯度: 95%