6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 316895
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CCc1cccs1
• InChI: InChI=1S/C26H29N3O4S/c1-32-22-8-4-6-20(14-22)19-33-23-16-28(15-21-7-2-3-12-27-21)26(31)18-29(17-23)25(30)11-10-24-9-5-13-34-24/h2-9,12-14,23H,10-11,15-19H2,1H3
• InChIKey: RGZGBTYTVUOYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-4-[3-(2-thienyl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.385515
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7059035
• LogD (pH = 7.4): 2.72336
• Log P: 2.7235875
• Molar Refractivity: 130.0803 cm^3
• Polarizability: 50.590786 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -3.25
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8