methyl 4-{[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamido]methyl}benzoate

• ChemBase ID: 500030
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c12c(CN(CCC(=O)NCc3ccc(C(=O)OC)cc3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H28N2O5/c1-16-14-25(15-19-8-9-20(28-2)12-21(19)30-16)11-10-22(26)24-13-17-4-6-18(7-5-17)23(27)29-3/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,24,26)
• InChIKey: ZQVHQAFQZKFSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamido]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamido]methyl}benzoate
• Synonyms: methyl 4-({[3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28572434
• LogD (pH = 7.4): 2.0435004
• Log P: 2.7040298
• Molar Refractivity: 114.1177 cm^3
• Polarizability: 44.273422 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.62
• LOG S: -4.53
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6