N-[2-(dimethylsulfamoyl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 350936
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: O=C(NCCS(=O)(=O)N(C)C)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C15H22N4O4S/c1-11-4-5-12-13(8-11)18-14(17-12)9-23-10-15(20)16-6-7-24(21,22)19(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: TWFPNUYVQMRPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.399544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60150415
• LogD (pH = 7.4): -0.49229062
• Log P: -0.49064776
• 摩尔折射率: 89.7224 cm^3
• 极化性: 36.53743 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7