2-{[3-(4-propyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 516405
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N1CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)C(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-2-9-24-10-5-11-26(14-13-24)22(27)21-15-20(28-23-21)17-25-12-8-18-6-3-4-7-19(18)16-25/h3-4,6-7,15H,2,5,8-14,16-17H2,1H3
• InChIKey: OSZIDVVVDNZTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-propyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[3-(4-propyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({3-[(4-propyl-1,4-diazepan-1-yl)carbonyl]isoxazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.387182
• LogD (pH = 7.4): 1.5613403
• Log P: 2.433803
• Molar Refractivity: 112.5303 cm^3
• Polarizability: 42.356697 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.93
• LOG S: -2.78
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5