3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 661945
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc(on1)C)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: Cc1onc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C16H21N5O4S/c1-12-19-15(20-25-12)11-18-26(23,24)14-5-2-4-13(10-14)16(22)21-8-3-6-17-7-9-21/h2,4-5,10,17-18H,3,6-9,11H2,1H3
• InChIKey: DOFSQVZGKVNGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
• Synonyms: 3-(1,4-diazepan-1-ylcarbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881414
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0836003
• LogD (pH = 7.4): -1.4021697
• Log P: -0.35785526
• Molar Refractivity: 96.7853 cm^3
• Polarizability: 36.866222 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.87
• LOG S: -2.53
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 4