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

• ChemBase ID: 737425
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Cc2c(N1)ccc(c2)NC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-18-12-14-11-15(4-5-17(14)21-18)20-19(25)23-7-2-6-22(8-9-23)13-16-3-1-10-26-16/h1,3-5,10-11H,2,6-9,12-13H2,(H,20,25)(H,21,24)
• InChIKey: OCLXSNUKTPTTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44666597
• LogD (pH = 7.4): 1.3105731
• Log P: 1.968001
• Molar Refractivity: 105.336 cm^3
• Polarizability: 38.756016 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.65
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3