1-(4-fluorophenyl)-N-(thiolan-3-yl)cyclopropane-1-carboxamide

• ChemBase编号: 508165
• 分子式: C14H16FNOS
• 平均质量: 265.3463432
• 单一同位素质量: 265.09366336
• SMILES: C1(C(=O)NC2CCSC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC1CSCC1
• InChI: InChI=1S/C14H16FNOS/c15-11-3-1-10(2-4-11)14(6-7-14)13(17)16-12-5-8-18-9-12/h1-4,12H,5-9H2,(H,16,17)
• InChIKey: VGBYYUBBWNNQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(thiolan-3-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(thiolan-3-yl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(tetrahydro-3-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.628684
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.4424973
• LogD (pH = 7.4): 2.4424973
• Log P: 2.4424973
• 摩尔折射率: 71.3159 cm^3
• 极化性: 27.534866 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.55
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3