3-{[1-(1-benzoxepine-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 600953
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C23H22N2O3/c24-22(26)19-6-3-4-16(13-19)12-17-8-10-25(15-17)23(27)20-9-11-28-21-7-2-1-5-18(21)14-20/h1-7,9,11,13-14,17H,8,10,12,15H2,(H2,24,26)
• InChIKey: VFGMSLFQNPVCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-benzoxepine-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(1-benzoxepine-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(1-benzoxepin-4-ylcarbonyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7526023
• LogD (pH = 7.4): 2.7526045
• Log P: 2.7526045
• Molar Refractivity: 109.6443 cm^3
• Polarizability: 41.181263 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.79
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4