4-{[(dimethylsulfamoyl)amino]methyl}-1-(2-phenoxyethyl)azepan-4-ol

• ChemBase编号: 517853
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S(=O)(=O)(NCC1(CCN(CCOc2ccccc2)CCC1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1(O)CCCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C17H29N3O4S/c1-19(2)25(22,23)18-15-17(21)9-6-11-20(12-10-17)13-14-24-16-7-4-3-5-8-16/h3-5,7-8,18,21H,6,9-15H2,1-2H3
• InChIKey: IWBDQLBTMMSZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(dimethylsulfamoyl)amino]methyl}-1-(2-phenoxyethyl)azepan-4-ol
• IUPAC传统名: 4-{[(dimethylsulfamoyl)amino]methyl}-1-(2-phenoxyethyl)azepan-4-ol
• 别名: N'-{[4-hydroxy-1-(2-phenoxyethyl)-4-azepanyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.204481
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5962899
• LogD (pH = 7.4): -0.8241177
• Log P: 0.0035647757
• 摩尔折射率: 98.3615 cm^3
• 极化性: 39.534725 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.32
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6