2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

• ChemBase ID: 854524
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-12(20)18-5-2-6-19(8-7-18)16(17(21)22)13-3-4-14-15(11-13)24-10-9-23-14/h3-4,11,16H,2,5-10H2,1H3,(H,21,22)
• InChIKey: QBMWPRMYQRQAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• IUPAC Traditional name: (4-acetyl-1,4-diazepan-1-yl)(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• Synonyms: (4-acetyl-1,4-diazepan-1-yl)(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1274663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.466948
• LogD (pH = 7.4): -2.5494854
• Log P: -2.466156
• Molar Refractivity: 86.5747 cm^3
• Polarizability: 33.78354 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -4.72
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3