6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 856962
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N1(C(=O)c2ncccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C27H29N3O4/c1-33-23-11-7-10-22(16-23)20-34-24-17-29(15-13-21-8-3-2-4-9-21)26(31)19-30(18-24)27(32)25-12-5-6-14-28-25/h2-12,14,16,24H,13,15,17-20H2,1H3
• InChIKey: WKLCBADLCVDFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(2-pyridinylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.43059
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.978997
• LogD (pH = 7.4): 2.9790115
• Log P: 2.9790118
• Molar Refractivity: 129.2892 cm^3
• Polarizability: 49.874733 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.24
• LOG S: -4.14
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7