N-[1-(2-chlorophenyl)cyclopropyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 834097
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: C1(NC(=O)C(NC(=O)c2sccc2)(C)C)(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NC1(CC1)c1ccccc1Cl)(C)C
• InChI: InChI=1S/C18H19ClN2O2S/c1-17(2,20-15(22)14-8-5-11-24-14)16(23)21-18(9-10-18)12-6-3-4-7-13(12)19/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: YEFFEFKLNBPTCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.24675
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5745413
• LogD (pH = 7.4): 3.574536
• Log P: 3.5745416
• 摩尔折射率: 95.4519 cm^3
• 极化性: 36.696774 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.75
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5