1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)cyclopropane-1-carboxamide

• ChemBase编号: 777089
• 分子式: C17H22FNO4S
• 平均质量: 355.4242832
• 单一同位素质量: 355.12535741
• SMILES: C1(C(=O)N(C2(CS(=O)(=O)CC2)C)CCO)(CC1)c1c(F)cccc1
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C17H22FNO4S/c1-16(8-11-24(22,23)12-16)19(9-10-20)15(21)17(6-7-17)13-4-2-3-5-14(13)18/h2-5,20H,6-12H2,1H3
• InChIKey: MGMIFCVQHCXVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3999384
• LogD (pH = 7.4): 0.3999385
• Log P: 0.3999385
• 摩尔折射率: 87.9524 cm^3
• 极化性: 34.880604 Å^3
• 极化表面积: 74.68 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: 1
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5