4-[2-(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 512557
• Molecular Formular: C21H28ClN3O4
• Molecular Mass: 421.91772
• Monoisotopic Mass: 421.17683407
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CCCN2CCCC2=O)C(=O)CN(C1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O4/c1-29-18-13-24(10-4-9-23-8-3-7-19(23)26)21(28)15-25(14-18)20(27)12-16-5-2-6-17(22)11-16/h2,5-6,11,18H,3-4,7-10,12-15H2,1H3
• InChIKey: IYSGCOPAVCIRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[2-(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 4-[(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.44785
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34760922
• LogD (pH = 7.4): 0.3476093
• Log P: 0.3476093
• Molar Refractivity: 110.2819 cm^3
• Polarizability: 42.7414 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -1.09
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6