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

• ChemBase ID: 410135
• Molecular Formular: C26H31N5O2S
• Molecular Mass: 477.62164
• Monoisotopic Mass: 477.21984626
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H31N5O2S/c1-19(2)25-28-22(18-34-25)26(32)31-13-14-33-23-7-6-20(15-21(23)17-31)16-29-9-11-30(12-10-29)24-5-3-4-8-27-24/h3-8,15,18-19H,9-14,16-17H2,1-2H3
• InChIKey: AKPFULDKCROUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2-isopropyl-1,3-thiazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1185567
• LogD (pH = 7.4): 3.85402
• Log P: 4.1341667
• Molar Refractivity: 135.763 cm^3
• Polarizability: 51.297913 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -4.17
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4