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

• ChemBase ID: 542156
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: n1(cnc2c1cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C26H30N4O4/c1-33-26(32)20-8-10-28(11-9-20)15-19-6-7-24-21(14-19)16-29(12-13-34-24)25(31)17-30-18-27-22-4-2-3-5-23(22)30/h2-7,14,18,20H,8-13,15-17H2,1H3
• InChIKey: KHFDSRRBJRZPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({4-[2-(1,3-benzodiazol-1-yl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{[4-(1H-benzimidazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.40449277
• LogD (pH = 7.4): 1.5984521
• Log P: 2.1572514
• Molar Refractivity: 128.3659 cm^3
• Polarizability: 50.886993 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.32
• LOG S: -3.59
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5