1-(furan-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 727087
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)O)CN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC(C1)C(=O)O)C(=O)c1ccoc1
• InChI: InChI=1S/C17H19N3O4/c1-12-8-15(2-4-18-12)19-5-6-20(10-14(9-19)17(22)23)16(21)13-3-7-24-11-13/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,22,23)
• InChIKey: SOQIGANVQDKIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(3-furoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2466106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9340203
• LogD (pH = 7.4): -0.95852864
• Log P: -0.9527119
• Molar Refractivity: 87.2673 cm^3
• Polarizability: 32.5395 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.05
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3