1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 405260
• Molecular Formular: C29H30N4O2S
• Molecular Mass: 498.6391
• Monoisotopic Mass: 498.20894722
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c34-28(32-16-18-33(19-17-32)29-30-24-11-5-7-13-27(24)36-29)14-15-31-20-23-10-4-6-12-25(23)35-26(21-31)22-8-2-1-3-9-22/h1-13,26H,14-21H2
• InChIKey: NAMZXTBVBVFSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• Synonyms: 4-{3-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-3-oxopropyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3363683
• LogD (pH = 7.4): 4.0688953
• Log P: 5.287808
• Molar Refractivity: 142.8699 cm^3
• Polarizability: 56.311634 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.8
• LOG S: -5.82
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5