N-[(4-fluorophenyl)methyl]-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ6-thiolane-3-carboxamide

• ChemBase编号: 465546
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2ccc(F)cc2)Cc2ccncc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CCS(=O)(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C18H19FN2O3S/c19-17-3-1-14(2-4-17)11-21(12-15-5-8-20-9-6-15)18(22)16-7-10-25(23,24)13-16/h1-6,8-9,16H,7,10-13H2
• InChIKey: OFJJQSHHWCCQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ^6-thiolane-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6926411
• LogD (pH = 7.4): 0.80062187
• Log P: 0.8022414
• 摩尔折射率: 92.8942 cm^3
• 极化性: 36.268204 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.03
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5