2-(4-acetyl-1,4-diazepan-1-yl)-2-(5-chloro-2-methoxyphenyl)acetic acid

• ChemBase ID: 741161
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)C(=O)C)C(=O)O)Cl
• InChI: InChI=1S/C16H21ClN2O4/c1-11(20)18-6-3-7-19(9-8-18)15(16(21)22)13-10-12(17)4-5-14(13)23-2/h4-5,10,15H,3,6-9H2,1-2H3,(H,21,22)
• InChIKey: GGAMFHDLSCAJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(5-chloro-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (4-acetyl-1,4-diazepan-1-yl)(5-chloro-2-methoxyphenyl)acetic acid
• Synonyms: (4-acetyl-1,4-diazepan-1-yl)(5-chloro-2-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2758307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4776824
• LogD (pH = 7.4): -1.7402427
• Log P: -1.4731992
• Molar Refractivity: 86.8853 cm^3
• Polarizability: 33.864616 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -5.56
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4