N-[3-({[2-(methylsulfamoyl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 794602
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S(=O)(=O)(CCNC(=O)COc1cc(NC(=O)CC)ccc1)NC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C14H21N3O5S/c1-3-13(18)17-11-5-4-6-12(9-11)22-10-14(19)16-7-8-23(20,21)15-2/h4-6,9,15H,3,7-8,10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: ICCBBGQLDJIBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(methylsulfamoyl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[2-(methylsulfamoyl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-{3-[2-({2-[(methylamino)sulfonyl]ethyl}amino)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.688835
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6823719
• LogD (pH = 7.4): -0.68239146
• Log P: -0.6823717
• 摩尔折射率: 85.933 cm^3
• 极化性: 33.564064 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.29
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8