N-[3-(1H-imidazol-1-yl)propyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 495544
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCCCn1cncc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCCCn2ccnc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H28N4O3/c1-30-22-10-5-3-8-20(22)23-16-28(15-19-7-2-4-9-21(19)31-23)17-24(29)26-11-6-13-27-14-12-25-18-27/h2-5,7-10,12,14,18,23H,6,11,13,15-17H2,1H3,(H,26,29)
• InChIKey: PVMLBUQMDUVXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.219916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41272452
• LogD (pH = 7.4): 1.9415879
• Log P: 2.0736187
• Molar Refractivity: 119.4503 cm^3
• Polarizability: 46.253826 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.23
• LOG S: -4.43
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7