3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 695752
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(C3CCCC3)CCC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCN(CC1)C1CCCC1)S(=O)(=O)N
• InChI: InChI=1S/C17H24FN3O3S/c18-16-7-6-14(25(19,23)24)12-15(16)17(22)21-9-3-8-20(10-11-21)13-4-1-2-5-13/h6-7,12-13H,1-5,8-11H2,(H2,19,23,24)
• InChIKey: SUHXMULWRZVFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-fluorobenzenesulfonamide
• 别名: 3-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.5935135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6547039
• LogD (pH = 7.4): 0.079078056
• Log P: 1.0507805
• 摩尔折射率: 94.6328 cm^3
• 极化性: 36.659195 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3