methyl 1-({4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-2-carboxylate

• ChemBase ID: 341515
• Molecular Formular: C25H34N4O4
• Molecular Mass: 454.56186
• Monoisotopic Mass: 454.25800559
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1cc2CN(C(=O)CCn3c(ncc3)CC)CCOc2cc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C25H34N4O4/c1-3-23-26-10-13-27(23)12-9-24(30)29-14-15-33-22-8-7-19(16-20(22)18-29)17-28-11-5-4-6-21(28)25(31)32-2/h7-8,10,13,16,21H,3-6,9,11-12,14-15,17-18H2,1-2H3
• InChIKey: UHKLCUVKYQGYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-({4-[3-(2-ethylimidazol-1-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-2-carboxylate
• Synonyms: methyl 1-({4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26319158
• LogD (pH = 7.4): 2.0339544
• Log P: 2.2803314
• Molar Refractivity: 125.7672 cm^3
• Polarizability: 48.846367 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.73
• LOG S: -2.99
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6