4-benzyl-1-[(6-chloropyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 861442
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cccc(n1)Cl
• InChI: InChI=1S/C20H24ClN3O/c1-2-18-15-23(14-17-9-6-10-19(21)22-17)12-11-20(25)24(18)13-16-7-4-3-5-8-16/h3-10,18H,2,11-15H2,1H3
• InChIKey: QSZDJDNKGFVERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(6-chloropyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-[(6-chloropyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-[(6-chloropyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.701943
• LogD (pH = 7.4): 3.425633
• Log P: 3.450115
• Molar Refractivity: 101.7737 cm^3
• Polarizability: 39.525814 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.42
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5