N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 777560
• 分子式: C19H19ClFNOS
• 平均质量: 363.8766632
• 单一同位素质量: 363.08599113
• SMILES: C1(CC1)(C(=O)NCCSCc1cc(Cl)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClFNOS/c20-16-3-1-2-14(12-16)13-24-11-10-22-18(23)19(8-9-19)15-4-6-17(21)7-5-15/h1-7,12H,8-11,13H2,(H,22,23)
• InChIKey: YLROQIABFZWWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.225285
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.822813
• LogD (pH = 7.4): 4.822813
• Log P: 4.822813
• 摩尔折射率: 98.1667 cm^3
• 极化性: 37.872772 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.05
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 7