1-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 842738
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CN2Cc3c(OC(C2)C)cc(cc3)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H30N4O4/c1-18-15-27(16-19-8-9-20(31-2)14-23(19)32-18)17-24(30)28-10-5-11-29(13-12-28)25-26-21-6-3-4-7-22(21)33-25/h3-4,6-9,14,18H,5,10-13,15-17H2,1-2H3
• InChIKey: MTQSSIPNTHLQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: 4-{2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7627302
• LogD (pH = 7.4): 2.741668
• Log P: 2.7918122
• Molar Refractivity: 125.2295 cm^3
• Polarizability: 49.27747 Å^3
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.64
• LOG S: -3.19
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 3