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

• ChemBase ID: 501043
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: N1(C(=O)CN(Cc2oc3c(c2)cccc3)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2cc3c(o2)cccc3)CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C28H29N3O4/c1-33-24-10-6-7-21(13-24)20-34-26-17-30(16-25-14-22-8-2-3-11-27(22)35-25)19-28(32)31(18-26)15-23-9-4-5-12-29-23/h2-14,26H,15-20H2,1H3
• InChIKey: KTYKTJNZSMMIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7510971
• LogD (pH = 7.4): 3.0063972
• Log P: 3.108501
• Molar Refractivity: 132.7735 cm^3
• Polarizability: 52.93964 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.88
• LOG S: -2.89
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7