S-(4-fluoro-3-methylphenyl)-2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethane-1-sulfonamido

• ChemBase编号: 649198
• 分子式: C15H21FN2O5S
• 平均质量: 360.4010432
• 单一同位素质量: 360.115521
• SMILES: S(=O)(=O)(NCC(=O)N1CC(COCC1)CO)c1cc(c(cc1)F)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C15H21FN2O5S/c1-11-6-13(2-3-14(11)16)24(21,22)17-7-15(20)18-4-5-23-10-12(8-18)9-19/h2-3,6,12,17,19H,4-5,7-10H2,1H3
• InChIKey: PACDUBQSBXOPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(4-fluoro-3-methylphenyl)-2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethane-1-sulfonamido
• IUPAC传统名: S-(4-fluoro-3-methylphenyl)-2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethanesulfonamido
• 别名: 4-fluoro-N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3-methylbenzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.779878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.277368
• LogD (pH = 7.4): -0.27894852
• Log P: -0.2773478
• 摩尔折射率: 85.9946 cm^3
• 极化性: 33.74518 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4