2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase ID: 762021
• Molecular Formular: C16H23FN2O4
• Molecular Mass: 326.3632232
• Monoisotopic Mass: 326.16418545
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(CC(=O)O)CNCC1
• Canonical SMILES: COc1cc(CN2CCNCC(C2)CC(=O)O)c(cc1OC)F
• InChI: InChI=1S/C16H23FN2O4/c1-22-14-6-12(13(17)7-15(14)23-2)10-19-4-3-18-8-11(9-19)5-16(20)21/h6-7,11,18H,3-5,8-10H2,1-2H3,(H,20,21)
• InChIKey: WWCVJSYBRGJBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC Traditional name: {1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid
• Synonyms: [1-(2-fluoro-4,5-dimethoxybenzyl)-1,4-diazepan-6-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.425089
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2489316
• LogD (pH = 7.4): -1.6230477
• Log P: -1.6113315
• Molar Refractivity: 84.0471 cm^3
• Polarizability: 32.655746 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.12
• LOG S: -4.61
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6