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

• ChemBase编号: 72365
• 分子式: C19H20ClNO3S
• 平均质量: 377.885
• 单一同位素质量: 377.08524219
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C19H20ClNO3S/c1-11(20)17(22)21-18-16(19(23)24-2)14-9-8-13(10-15(14)25-18)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,21,22)
• InChIKey: PRPCBZJISDZTNW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104164
• PubChem CID: 71299995

理论计算性质

• Acid pKa: 9.977872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.922482
• LogD (pH = 7.4): 5.9214067
• Log P: 5.922496
• 摩尔折射率: 100.523 cm^3
• 极化性: 38.00722 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT