2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzene-1-sulfonamide

• ChemBase编号: 377313
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: S(=O)(=O)(c1c(F)cccc1)NC1CN(Cc2ncccc2)CCCC1
• Canonical SMILES: Fc1ccccc1S(=O)(=O)NC1CCCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22FN3O2S/c19-17-9-1-2-10-18(17)25(23,24)21-16-8-4-6-12-22(14-16)13-15-7-3-5-11-20-15/h1-3,5,7,9-11,16,21H,4,6,8,12-14H2
• InChIKey: PNCALAMYKKOEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzenesulfonamide
• 别名: 2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.687391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5926578
• LogD (pH = 7.4): 2.4095325
• Log P: 2.462705
• 摩尔折射率: 95.0938 cm^3
• 极化性: 37.656456 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.09
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4