2-methyl-3-(1,4-oxazepane-4-carbonyl)-N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 787610
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N1CCCOCC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1CCOCCC1
• InChI: InChI=1S/C19H23N3O2/c1-15-17(19(23)22-10-5-12-24-13-11-22)7-4-8-18(15)21-14-16-6-2-3-9-20-16/h2-4,6-9,21H,5,10-14H2,1H3
• InChIKey: DZDIFLOOYAVKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(1,4-oxazepane-4-carbonyl)-N-(pyridin-2-ylmethyl)aniline
• IUPAC Traditional name: 2-methyl-3-(1,4-oxazepane-4-carbonyl)-N-(pyridin-2-ylmethyl)aniline
• Synonyms: 2-methyl-3-(1,4-oxazepan-4-ylcarbonyl)-N-(pyridin-2-ylmethyl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.739058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6713752
• LogD (pH = 7.4): 1.6869669
• Log P: 1.6871697
• Molar Refractivity: 96.0382 cm^3
• Polarizability: 35.769184 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -1.25
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4