N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 468040
• 分子式: C20H22FNO2S
• 平均质量: 359.4575832
• 单一同位素质量: 359.13552817
• SMILES: C(=O)(C1(COC)CCC1)Nc1c(SCc2c(F)cccc2)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C20H22FNO2S/c1-24-14-20(11-6-12-20)19(23)22-17-9-4-5-10-18(17)25-13-15-7-2-3-8-16(15)21/h2-5,7-10H,6,11-14H2,1H3,(H,22,23)
• InChIKey: ISMGUUBDJUUVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{2-[(2-fluorobenzyl)thio]phenyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.791923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.745305
• LogD (pH = 7.4): 4.745303
• Log P: 4.745305
• 摩尔折射率: 101.5852 cm^3
• 极化性: 38.5116 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.34
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7