N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 340964
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC)C(C)C
• Canonical SMILES: CCC1CN(CCNC(=O)C2CC(=O)N(C2)C(C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H33N3O4/c1-5-18-14-24(12-16-10-19(28-4)6-7-20(16)29-18)9-8-23-22(27)17-11-21(26)25(13-17)15(2)3/h6-7,10,15,17-18H,5,8-9,11-14H2,1-4H3,(H,23,27)
• InChIKey: PFPIJPFVNRRVNI-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]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.511857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16910881
• LogD (pH = 7.4): 1.2413296
• Log P: 1.4081827
• Molar Refractivity: 111.6587 cm^3
• Polarizability: 43.637417 Å^3
• Polar Surface Area: 71.11 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: 3.91
• LOG S: -2.25
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4