2-ethoxy-5-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 328198
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OCC)NCC1CN(CCOC1)C
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)NCC1COCCN(C1)C)C
• InChI: InChI=1S/C16H26N2O4S/c1-4-22-15-6-5-13(2)9-16(15)23(19,20)17-10-14-11-18(3)7-8-21-12-14/h5-6,9,14,17H,4,7-8,10-12H2,1-3H3
• InChIKey: PQSTXHSKQKDHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 2-ethoxy-5-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzenesulfonamide
• 别名: 2-ethoxy-5-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.674067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46107957
• LogD (pH = 7.4): 1.0985503
• Log P: 1.3694407
• 摩尔折射率: 91.0166 cm^3
• 极化性: 36.128334 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5