2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid

• ChemBase ID: 789608
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)C)CCN(C(c2cc(O)ccc2)C(=O)O)CCC1
• Canonical SMILES: Oc1cccc(c1)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-11(18)16-6-3-7-17(9-8-16)14(15(20)21)12-4-2-5-13(19)10-12/h2,4-5,10,14,19H,3,6-9H2,1H3,(H,20,21)
• InChIKey: QXJRQLJGMYGEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3185617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2813935
• LogD (pH = 7.4): -2.347887
• Log P: -2.280807
• Molar Refractivity: 77.5982 cm^3
• Polarizability: 30.054585 Å^3
• Polar Surface Area: 81.08 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: 0.78
• LOG S: -3.49
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3