4-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 692610
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(nco1)C)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1ocnc1C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-16-21(27-15-24-16)22(26)23-11-12-25-13-18-9-5-6-10-19(18)28-20(14-25)17-7-3-2-4-8-17/h2-10,15,20H,11-14H2,1H3,(H,23,26)
• InChIKey: HEWXLVBHIJYBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide
• Synonyms: 4-methyl-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6340245
• LogD (pH = 7.4): 2.0627491
• Log P: 2.2389865
• Molar Refractivity: 106.6202 cm^3
• Polarizability: 40.776077 Å^3
• Polar Surface Area: 67.6 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: 2.94
• LOG S: -4.35
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5