4-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 694102
• Molecular Formular: C15H19N7O2S
• Molecular Mass: 361.42206
• Monoisotopic Mass: 361.13209388
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N7O2S/c1-10-3-4-11(9-12(10)22-7-5-17-14(22)24)13(23)16-6-8-25-15-18-19-20-21(15)2/h3-4,9H,5-8H2,1-2H3,(H,16,23)(H,17,24)
• InChIKey: TXDNCBFWHJILAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: 4-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: 4-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61533386
• LogD (pH = 7.4): 0.61533403
• Log P: 0.6153341
• Molar Refractivity: 108.6586 cm^3
• Polarizability: 35.331505 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.17
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 6