propan-2-yl N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyazepan-4-yl]methyl}carbamate

• ChemBase ID: 595894
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CNC(=O)OC(C)C)(O)CCC1
• Canonical SMILES: CC(OC(=O)NCC1(O)CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)25-19(23)21-14-20(24)8-5-10-22(11-9-20)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,15,18,24H,5,8-14H2,1-2H3,(H,21,23)
• InChIKey: BYTKPEPPHDCPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyazepan-4-yl]methyl}carbamate
• IUPAC Traditional name: isopropyl N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyazepan-4-yl]methyl}carbamate
• Synonyms: isopropyl {[1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-4-azepanyl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9451143
• LogD (pH = 7.4): 0.20311996
• Log P: 2.4766872
• Molar Refractivity: 98.7786 cm^3
• Polarizability: 38.54234 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -3.18
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5