1-(4-{[(dimethylsulfamoyl)amino]methyl}-4-hydroxyazepan-1-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 791433
• 分子式: C15H25N3O4S2
• 平均质量: 375.5067
• 单一同位素质量: 375.1286483
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)Cc2sccc2)CCC1)O)N(C)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNS(=O)(=O)N(C)C)Cc1cccs1
• InChI: InChI=1S/C15H25N3O4S2/c1-17(2)24(21,22)16-12-15(20)6-4-8-18(9-7-15)14(19)11-13-5-3-10-23-13/h3,5,10,16,20H,4,6-9,11-12H2,1-2H3
• InChIKey: PVJZRVUPBUTIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(dimethylsulfamoyl)amino]methyl}-4-hydroxyazepan-1-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(dimethylsulfamoyl)amino]methyl}-4-hydroxyazepan-1-yl)-2-(thiophen-2-yl)ethanone
• 别名: N'-{[4-hydroxy-1-(2-thienylacetyl)-4-azepanyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.198755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5683339
• LogD (pH = 7.4): -0.56893575
• Log P: -0.5683247
• 摩尔折射率: 93.6923 cm^3
• 极化性: 37.272785 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.37
• LOG S: -2.93
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4