3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase ID: 477375
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: n1c(csc1CCNC(=O)CCN1Cc2c(OC(C1)CC)ccc(c2)OC)c1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)NCCc2scc(n2)c2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H31N3O3S/c1-3-21-17-29(16-20-15-22(31-2)9-10-24(20)32-21)14-12-25(30)27-13-11-26-28-23(18-33-26)19-7-5-4-6-8-19/h4-10,15,18,21H,3,11-14,16-17H2,1-2H3,(H,27,30)
• InChIKey: UCXNKHYGHLLSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• Synonyms: 3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6458462
• LogD (pH = 7.4): 3.418808
• Log P: 4.225123
• Molar Refractivity: 130.6154 cm^3
• Polarizability: 52.25785 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.94
• LOG S: -6.13
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7