2-[2-(propan-2-yloxy)phenyl]-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 701737
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(N2CCN(Cc3ncccc3)CCC2)C(=O)O)c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1C(N1CCCN(CC1)Cc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C22H29N3O3/c1-17(2)28-20-10-4-3-9-19(20)21(22(26)27)25-13-7-12-24(14-15-25)16-18-8-5-6-11-23-18/h3-6,8-11,17,21H,7,12-16H2,1-2H3,(H,26,27)
• InChIKey: DOKLOBWQCFUGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yloxy)phenyl]-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: (2-isopropoxyphenyl)[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: (2-isopropoxyphenyl)[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.98706037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.03470249
• LogD (pH = 7.4): -0.025379378
• Log P: -0.018237513
• Molar Refractivity: 108.9102 cm^3
• Polarizability: 42.78369 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -4.88
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7