4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2,4-dimethylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 353081
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: N1(C(=O)CCN(Cc2c(cc(cc2)C)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(=O)N(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-15-3-4-17(16(2)9-15)12-24-6-5-22(26)25(8-7-24)13-18-10-20-21(11-19(18)23)28-14-27-20/h3-4,9-11H,5-8,12-14H2,1-2H3
• InChIKey: UPWQQFOMBKJQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2,4-dimethylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2,4-dimethylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2,4-dimethylbenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6941626
• LogD (pH = 7.4): 3.446376
• Log P: 4.0771174
• Molar Refractivity: 110.298 cm^3
• Polarizability: 42.676754 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -1.97
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4