3-{ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide

• ChemBase ID: 632386
• Molecular Formular: C16H23N5O4S
• Molecular Mass: 381.44992
• Monoisotopic Mass: 381.14707524
• SMILES: S(=O)(=O)(N(Cc1nc(no1)C)CC)c1cc(C(=O)NCCNC)ccc1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1onc(n1)C)CC
• InChI: InChI=1S/C16H23N5O4S/c1-4-21(11-15-19-12(2)20-25-15)26(23,24)14-7-5-6-13(10-14)16(22)18-9-8-17-3/h5-7,10,17H,4,8-9,11H2,1-3H3,(H,18,22)
• InChIKey: XETZNSXMTSXHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• IUPAC Traditional name: 3-{ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• Synonyms: 3-({ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}sulfonyl)-N-[2-(methylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.996315
• LogD (pH = 7.4): -1.8589194
• Log P: 0.29537037
• Molar Refractivity: 98.6375 cm^3
• Polarizability: 37.576477 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.61
• LOG S: -2.5
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 8