6-({[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 440744
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(c2c(CCC1)cccc2)CCCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCCN2CCCc3c2cccc3)CNCCOC1
• InChI: InChI=1S/C18H29N3O2/c22-18(14-20-9-12-23-15-18)13-19-8-4-11-21-10-3-6-16-5-1-2-7-17(16)21/h1-2,5,7,19-20,22H,3-4,6,8-15H2
• InChIKey: OIWALQFUPRGZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-({[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304021
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.284378
• LogD (pH = 7.4): -1.8163085
• Log P: 0.97183305
• Molar Refractivity: 93.638 cm^3
• Polarizability: 36.397068 Å^3
• Polar Surface Area: 56.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.21
• LOG S: -1.45
• Polar Surface Area: 56.76 Å^2
• Rotatable Bonds: 6