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

• ChemBase编号: 72081
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
• InChI: InChI=1S/C14H18ClNO3S/c1-7-4-5-9-10(6-7)20-13(11(9)14(18)19-3)16-12(17)8(2)15/h7-8H,4-6H2,1-3H3,(H,16,17)
• InChIKey: POEFOJDJXQSYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Methyl 2-[(2-chloropropanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• PubChem SID: 162103972
• PubChem CID: 71299939

理论计算性质

• Acid pKa: 9.981769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.788678
• LogD (pH = 7.4): 4.7876124
• Log P: 4.788692
• 摩尔折射率: 80.428 cm^3
• 极化性: 30.395742 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT