2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-(4-phenylazepan-1-yl)ethan-1-one

• ChemBase ID: 315522
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)N1CCC(c2ccccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)COc1ccc(cc1CN1CCOCC1)c1nccnc1
• InChI: InChI=1S/C29H34N4O3/c34-29(33-13-4-7-24(10-14-33)23-5-2-1-3-6-23)22-36-28-9-8-25(27-20-30-11-12-31-27)19-26(28)21-32-15-17-35-18-16-32/h1-3,5-6,8-9,11-12,19-20,24H,4,7,10,13-18,21-22H2
• InChIKey: XOINIPAQCIDUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-(4-phenylazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-(4-phenylazepan-1-yl)ethanone
• Synonyms: 1-{[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]acetyl}-4-phenylazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586002
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1553657
• LogD (pH = 7.4): 2.9410694
• Log P: 2.9703524
• Molar Refractivity: 139.6756 cm^3
• Polarizability: 55.67636 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.64
• LOG S: -3.3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7