4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 761989
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(cc2)OCCCc2cnccc2)nonc1C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nonc1C)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C25H29N5O4/c1-18-23(29-34-28-18)25(32)30(22-8-2-3-14-27-24(22)31)17-20-9-11-21(12-10-20)33-15-5-7-19-6-4-13-26-16-19/h4,6,9-13,16,22H,2-3,5,7-8,14-15,17H2,1H3,(H,27,31)/t22-/m0/s1
• InChIKey: MRBHHRSHCIQTIP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340282
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8618923
• LogD (pH = 7.4): 2.1357112
• Log P: 2.1411755
• Molar Refractivity: 127.0982 cm^3
• Polarizability: 47.87356 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.28
• LOG S: -3.94
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 9