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

• ChemBase ID: 550684
• Molecular Formular: C27H37N3O5
• Molecular Mass: 483.59978
• Monoisotopic Mass: 483.2733213
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H37N3O5/c1-33-25-7-3-21(18-26(25)34-2)5-8-27(32)30-14-16-35-24-6-4-22(17-23(24)20-30)19-29-11-9-28(10-12-29)13-15-31/h3-4,6-7,17-18,31H,5,8-16,19-20H2,1-2H3
• InChIKey: RQIGYAFMKWLDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6519074
• LogD (pH = 7.4): 1.1182704
• Log P: 1.874321
• Molar Refractivity: 136.5005 cm^3
• Polarizability: 52.99249 Å^3
• Polar Surface Area: 74.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -1.7
• Polar Surface Area: 74.71 Å^2
• Rotatable Bonds: 7