N-(2,2-difluoroethyl)-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzamide

• ChemBase编号: 744832
• 分子式: C15H20F2N2O4S
• 平均质量: 362.3921064
• 单一同位素质量: 362.11118457
• SMILES: S(=O)(=O)(N1CC(OCCC1)C)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCOC(C1)C)F
• InChI: InChI=1S/C15H20F2N2O4S/c1-11-10-19(7-2-8-23-11)24(21,22)13-5-3-12(4-6-13)15(20)18-9-14(16)17/h3-6,11,14H,2,7-10H2,1H3,(H,18,20)
• InChIKey: UBPVYFMEQLWTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-(2-methyl-1,4-oxazepan-4-ylsulfonyl)benzamide
• 别名: N-(2,2-difluoroethyl)-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.908795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82531506
• LogD (pH = 7.4): 0.825315
• Log P: 0.8253151
• 摩尔折射率: 84.9035 cm^3
• 极化性: 32.780468 Å^3
• 极化表面积: 75.71 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: 1.53
• LOG S: -3.15
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3