3-(morpholine-4-sulfonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase ID: 472873
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCCn2nncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)NCCCn1nncc1
• InChI: InChI=1S/C16H21N5O4S/c22-16(17-5-2-7-20-8-6-18-19-20)14-3-1-4-15(13-14)26(23,24)21-9-11-25-12-10-21/h1,3-4,6,8,13H,2,5,7,9-12H2,(H,17,22)
• InChIKey: PMIGQHMREANZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• Synonyms: 3-(morpholin-4-ylsulfonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20889834
• LogD (pH = 7.4): -0.20889074
• Log P: -0.20889054
• Molar Refractivity: 107.2737 cm^3
• Polarizability: 36.93124 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -3.3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6