3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

• ChemBase ID: 381958
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: n1c(csc1CNC(=O)CCN1Cc2c(OC(C1)C)cccc2)c1ccccc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2S/c1-17-14-26(15-19-9-5-6-10-21(19)28-17)12-11-22(27)24-13-23-25-20(16-29-23)18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3,(H,24,27)
• InChIKey: JBZDAJNVXWCFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95700455
• LogD (pH = 7.4): 2.7308574
• Log P: 3.6232588
• Molar Refractivity: 114.9288 cm^3
• Polarizability: 46.064495 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.52
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6