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

• ChemBase ID: 326485
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H32N4O4/c1-34-27(33)20-10-12-30(13-11-20)17-19-6-7-24-21(16-19)18-31(14-15-35-24)26(32)9-8-25-28-22-4-2-3-5-23(22)29-25/h2-7,16,20H,8-15,17-18H2,1H3,(H,28,29)
• InChIKey: BRZWOOOZGCDLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11653726
• LogD (pH = 7.4): 1.8461308
• Log P: 2.4035194
• Molar Refractivity: 132.7186 cm^3
• Polarizability: 52.729 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -4.82
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 6