N-[3-(1,3-oxazol-5-yl)phenyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 376482
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1cccc(c1)c1ocnc1
• InChI: InChI=1S/C20H22N4O2S/c25-20(22-17-5-1-4-16(12-17)19-13-21-15-26-19)24-8-3-7-23(9-10-24)14-18-6-2-11-27-18/h1-2,4-6,11-13,15H,3,7-10,14H2,(H,22,25)
• InChIKey: CRUQJWYOIKHPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-oxazol-5-yl)phenyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(1,3-oxazol-5-yl)phenyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(1,3-oxazol-5-yl)phenyl]-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.71
• Polar Surface Area: 61.61 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.158857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.027777184
• LogD (pH = 7.4): 1.7281709
• Log P: 2.3783145
• Molar Refractivity: 107.5322 cm^3
• Polarizability: 41.52353 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4