N-(2-methyl-1,3-benzothiazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 630207
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N5O2S/c1-13-20-16-10-14(4-5-17(16)26-13)21-18(24)22-7-3-9-25-15(11-22)12-23-8-2-6-19-23/h2,4-6,8,10,15H,3,7,9,11-12H2,1H3,(H,21,24)
• InChIKey: UZOXXEZHAZQZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7176732
• LogD (pH = 7.4): 1.7188444
• Log P: 1.7188607
• Molar Refractivity: 111.505 cm^3
• Polarizability: 38.979267 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.83
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3