dimethyl[(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine

• ChemBase ID: 470828
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1(nccc1)c1cc(c(CN2CC(CN(C)C)COCC2)cc1)C
• Canonical SMILES: CN(CC1COCCN(C1)Cc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C19H28N4O/c1-16-11-19(23-8-4-7-20-23)6-5-18(16)14-22-9-10-24-15-17(13-22)12-21(2)3/h4-8,11,17H,9-10,12-15H2,1-3H3
• InChIKey: CMMHYWFRZSJEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• Synonyms: N,N-dimethyl-1-{4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-1,4-oxazepan-6-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.759787
• LogD (pH = 7.4): -0.15949588
• Log P: 2.3678124
• Molar Refractivity: 99.6546 cm^3
• Polarizability: 38.780727 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -2.85
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5