3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

• ChemBase ID: 744050
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(COc1cc(OC)ccc1)O)C)ccc(c2)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CCN1CC(C)Oc2c(C1)cc(C)cc2)O
• InChI: InChI=1S/C24H32N2O5/c1-17-7-8-23-19(11-17)15-26(14-18(2)31-23)10-9-24(28)25-13-20(27)16-30-22-6-4-5-21(12-22)29-3/h4-8,11-12,18,20,27H,9-10,13-16H2,1-3H3,(H,25,28)
• InChIKey: TWHNVDDEDQZRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• IUPAC Traditional name: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• Synonyms: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31015262
• LogD (pH = 7.4): 1.4519509
• Log P: 2.5032158
• Molar Refractivity: 119.0357 cm^3
• Polarizability: 46.599068 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.63
• LOG S: -4.42
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8