N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 658624
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCCOC(C2)CN2CCCC2)c2c(c1)cccn2
• InChI: InChI=1S/C21H28N4O3/c1-27-17-12-16-6-4-7-22-20(16)19(13-17)23-21(26)25-10-5-11-28-18(15-25)14-24-8-2-3-9-24/h4,6-7,12-13,18H,2-3,5,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: YRDQPZUUWBUFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.553023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3357983
• LogD (pH = 7.4): 0.3906083
• Log P: 1.6504145
• Molar Refractivity: 108.9458 cm^3
• Polarizability: 42.81008 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.63
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4