1-(2-fluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 855447
• 分子式: C16H16FNOS
• 平均质量: 289.3677432
• 单一同位素质量: 289.09366336
• SMILES: C1(C(=O)N(Cc2sccc2)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)C1(CC1)c1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C16H16FNOS/c1-18(11-12-5-4-10-20-12)15(19)16(8-9-16)13-6-2-3-7-14(13)17/h2-7,10H,8-9,11H2,1H3
• InChIKey: CKWOKKCCWPTTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-methyl-N-(2-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6667347
• LogD (pH = 7.4): 3.6667347
• Log P: 3.6667347
• 摩尔折射率: 77.9734 cm^3
• 极化性: 29.766357 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.69
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4