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

• ChemBase ID: 409992
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2c(OCC1)ccc(CN1C(C(=O)OC)CCCC1)c2
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H29N3O4/c1-32-26(31)23-4-2-3-11-28(23)16-18-5-8-24-21(14-18)17-29(12-13-33-24)25(30)20-6-7-22-19(15-20)9-10-27-22/h5-10,14-15,23,27H,2-4,11-13,16-17H2,1H3
• InChIKey: XTLUAXAKFUKRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.913369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.369709
• LogD (pH = 7.4): 3.343439
• Log P: 3.3928738
• Molar Refractivity: 126.4068 cm^3
• Polarizability: 49.71633 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -4.79
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4