N-(1,3-benzothiazol-6-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 766579
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc2scnc2cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C17H22N4O3S/c22-15-10-24-9-14(15)20-4-1-5-21(7-6-20)17(23)19-12-2-3-13-16(8-12)25-11-18-13/h2-3,8,11,14-15,22H,1,4-7,9-10H2,(H,19,23)/t14-,15-/m0/s1
• InChIKey: NZLSAYVQJIMXBK-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-6-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-6-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• Synonyms: N-1,3-benzothiazol-6-yl-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.922047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2544572
• LogD (pH = 7.4): 0.31084025
• Log P: 0.5829997
• Molar Refractivity: 96.0845 cm^3
• Polarizability: 37.77045 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.68
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2