1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 519651
• Molecular Formular: C27H35N3O5
• Molecular Mass: 481.5839
• Monoisotopic Mass: 481.25767124
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCOc3c(C2)cc(cc3)CN2CCN(CC2)C(=O)C)ccc1OC
• InChI: InChI=1S/C27H35N3O5/c1-20(31)29-12-10-28(11-13-29)18-22-5-7-24-23(16-22)19-30(14-15-35-24)27(32)9-6-21-4-8-25(33-2)26(17-21)34-3/h4-5,7-8,16-17H,6,9-15,18-19H2,1-3H3
• InChIKey: FJHPQDLWTJAGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• Synonyms: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.63247466
• LogD (pH = 7.4): 1.7232782
• Log P: 1.7913173
• Molar Refractivity: 134.4794 cm^3
• Polarizability: 52.059696 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.66
• LOG S: -1.54
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 5