N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 377661
• Molecular Formular: C22H33N3O5
• Molecular Mass: 419.51452
• Monoisotopic Mass: 419.24202117
• SMILES: C1(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NCCN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C22H33N3O5/c1-4-18-15-24(13-16-11-19(29-3)5-6-20(16)30-18)8-7-23-22(27)17-12-21(26)25(14-17)9-10-28-2/h5-6,11,17-18H,4,7-10,12-15H2,1-3H3,(H,23,27)
• InChIKey: XOZNLYCSEWXPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434016
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.98946726
• LogD (pH = 7.4): 0.42097104
• Log P: 0.5878243
• Molar Refractivity: 113.5348 cm^3
• Polarizability: 44.349075 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.34
• LOG S: -1.35
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6