4-[4-(methylsulfanyl)benzoyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 421920
• Molecular Formular: C27H30N4O2S
• Molecular Mass: 474.6177
• Monoisotopic Mass: 474.20894722
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H30N4O2S/c1-34-24-8-6-22(7-9-24)27(32)31-16-17-33-25-10-5-21(18-23(25)20-31)19-29-12-14-30(15-13-29)26-4-2-3-11-28-26/h2-11,18H,12-17,19-20H2,1H3
• InChIKey: SYOTWHHDQXEVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methylsulfanyl)benzoyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[4-(methylsulfanyl)benzoyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[4-(methylthio)benzoyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.335544
• LogD (pH = 7.4): 4.071007
• Log P: 4.351154
• Molar Refractivity: 140.0434 cm^3
• Polarizability: 52.947495 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -5.16
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4