1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 505231
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: N1(C(=O)CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-17(12-18-6-7-21-22(13-18)29-16-28-21)14-25-9-8-23(27)26(11-10-25)15-19-4-2-3-5-20(19)24/h2-7,13,17H,8-12,14-16H2,1H3
• InChIKey: RODNHMYRYBJWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-fluorobenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.97017413
• LogD (pH = 7.4): 2.741979
• Log P: 3.6871345
• Molar Refractivity: 109.4548 cm^3
• Polarizability: 42.38736 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -1.97
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6