3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 340871
• Molecular Formular: C22H27ClN2O4
• Molecular Mass: 418.91378
• Monoisotopic Mass: 418.16593503
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1c(ccc(c1)OC)OC)C)ccc(c2)Cl
• Canonical SMILES: COc1ccc(cc1CNC(=O)CCN1CC(C)Oc2c(C1)cc(Cl)cc2)OC
• InChI: InChI=1S/C22H27ClN2O4/c1-15-13-25(14-17-10-18(23)4-6-21(17)29-15)9-8-22(26)24-12-16-11-19(27-2)5-7-20(16)28-3/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H,24,26)
• InChIKey: BJABVEKQYQRKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2,5-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.622816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2169433
• LogD (pH = 7.4): 2.8273282
• Log P: 3.1469262
• Molar Refractivity: 113.3604 cm^3
• Polarizability: 44.235107 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.42
• LOG S: -4.65
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5