N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 342980
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C20H23N3O2S/c24-19-7-4-15-13-16(5-6-18(15)19)21-20(25)23-9-2-8-22(10-11-23)14-17-3-1-12-26-17/h1,3,5-6,12-13H,2,4,7-11,14H2,(H,21,25)
• InChIKey: JZQZNRNMLSYEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1-oxo-2,3-dihydroinden-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33526674
• LogD (pH = 7.4): 2.089822
• Log P: 2.7325068
• Molar Refractivity: 105.4768 cm^3
• Polarizability: 39.44195 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3