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

• ChemBase ID: 684803
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N1(C(=O)c2ccncc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C27H29N3O4/c1-33-24-9-5-8-22(16-24)20-34-25-17-29(15-12-21-6-3-2-4-7-21)26(31)19-30(18-25)27(32)23-10-13-28-14-11-23/h2-11,13-14,16,25H,12,15,17-20H2,1H3
• InChIKey: OWJMNJVPMITDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.432667
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.590432
• LogD (pH = 7.4): 2.593127
• Log P: 2.5931613
• Molar Refractivity: 129.6612 cm^3
• Polarizability: 49.86914 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: -3.07
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7