2-[1-(3-phenoxybenzoyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase ID: 693135
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-19(24)11-15-13-21-9-10-22(14-15)20(25)16-5-4-8-18(12-16)26-17-6-2-1-3-7-17/h1-8,12,15,21H,9-11,13-14H2,(H,23,24)
• InChIKey: BOGVBHOICDPHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenoxybenzoyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC Traditional name: [1-(3-phenoxybenzoyl)-1,4-diazepan-6-yl]acetic acid
• Synonyms: [1-(3-phenoxybenzoyl)-1,4-diazepan-6-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5860326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5760375
• LogD (pH = 7.4): -0.58604825
• Log P: -0.5734607
• Molar Refractivity: 97.4742 cm^3
• Polarizability: 37.693264 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.31
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5