propyl 2-(2-cyanoacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 36922
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(c(c2c(CC(C)CC2)s1)C(=O)OCCC)NC(=O)CC#N
• Canonical SMILES: CCCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC(C2)C
• InChI: InChI=1S/C16H20N2O3S/c1-3-8-21-16(20)14-11-5-4-10(2)9-12(11)22-15(14)18-13(19)6-7-17/h10H,3-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: UYNDDSASGTUTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-(2-cyanoacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: propyl 2-(2-cyanoacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Propyl 2-[(cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• MDL号: MFCD01337323
• PubChem SID: 161000229
• PubChem CID: 4090617

理论计算性质

• Acid pKa: 10.043625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5120797
• LogD (pH = 7.4): 4.511155
• Log P: 4.5120916
• 摩尔折射率: 85.7769 cm^3
• 极化性: 32.054996 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false