N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 705392
• 分子式: C17H19ClN2O3S
• 平均质量: 366.86236
• 单一同位素质量: 366.08049116
• SMILES: C(=O)(NC(C(=O)NCCOc1c(Cl)cccc1)(C)C)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NCCOc1ccccc1Cl)(C)C
• InChI: InChI=1S/C17H19ClN2O3S/c1-17(2,20-15(21)14-8-5-11-24-14)16(22)19-9-10-23-13-7-4-3-6-12(13)18/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UHAAGYZNVMVKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[2-(2-chlorophenoxy)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.921878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1047847
• LogD (pH = 7.4): 3.1047845
• Log P: 3.1047847
• 摩尔折射率: 94.2907 cm^3
• 极化性: 36.31234 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.71
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7