N-[(3S)-2-oxoazepan-3-yl]-3-(1H-pyrazol-1-ylmethyl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase ID: 401590
• Molecular Formular: C30H31N5O3
• Molecular Mass: 509.59884
• Monoisotopic Mass: 509.24268988
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc(c1)Cn1cccn1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C30H31N5O3/c36-29-28(10-2-4-16-32-29)35(30(37)25-8-5-7-24(19-25)20-34-18-6-17-33-34)21-23-11-13-27(14-12-23)38-22-26-9-1-3-15-31-26/h1,3,5-9,11-15,17-19,28H,2,4,10,16,20-22H2,(H,32,36)/t28-/m0/s1
• InChIKey: IEMJOAFENYLKPP-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-3-(1H-pyrazol-1-ylmethyl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-3-(pyrazol-1-ylmethyl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-3-(1H-pyrazol-1-ylmethyl)-N-[4-(2-pyridinylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5276873
• LogD (pH = 7.4): 3.5355833
• Log P: 3.535685
• Molar Refractivity: 156.1459 cm^3
• Polarizability: 55.491528 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -6.08
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9