2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 323263
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(CC(=O)O)CC(CN(Cc2cc3c(OCC3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CC(=O)O)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H22N2O4/c19-14-9-17(4-5-18(10-14)11-16(20)21)8-12-1-2-15-13(7-12)3-6-22-15/h1-2,7,14,19H,3-6,8-11H2,(H,20,21)
• InChIKey: XXFLGMLNZABPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• Synonyms: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.402067
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.304184
• LogD (pH = 7.4): -2.243092
• Log P: -2.2415998
• Molar Refractivity: 82.4707 cm^3
• Polarizability: 32.086517 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -4.16
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4