2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase ID: 569012
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(C(=O)N2CC(CC(=O)O)CNCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C18H22N2O4/c1-11-3-4-14-12(2)17(24-15(14)7-11)18(23)20-6-5-19-9-13(10-20)8-16(21)22/h3-4,7,13,19H,5-6,8-10H2,1-2H3,(H,21,22)
• InChIKey: UZAWHZKAEBIEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC Traditional name: [1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-6-yl]acetic acid
• Synonyms: {1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.369885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9876457
• LogD (pH = 7.4): -0.97663504
• Log P: -0.96847206
• Molar Refractivity: 90.0344 cm^3
• Polarizability: 35.278294 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.29
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3