(2S)-2-amino-N-butyl-N-(furan-2-ylmethyl)-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 611175
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(N(Cc1occc1)CCCC)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: CCCCN(C(=O)[C@H](Cc1c[nH]cn1)N)Cc1ccco1
• InChI: InChI=1S/C15H22N4O2/c1-2-3-6-19(10-13-5-4-7-21-13)15(20)14(16)8-12-9-17-11-18-12/h4-5,7,9,11,14H,2-3,6,8,10,16H2,1H3,(H,17,18)/t14-/m0/s1
• InChIKey: LEVCEANFKFNTJU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-butyl-N-(furan-2-ylmethyl)-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-butyl-N-(furan-2-ylmethyl)-3-(1H-imidazol-4-yl)propanamide
• Synonyms: (2S)-2-amino-N-butyl-N-(2-furylmethyl)-3-(1H-imidazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.947035
• LogD (pH = 7.4): 0.16052622
• Log P: 0.73799676
• Molar Refractivity: 79.986 cm^3
• Polarizability: 31.0736 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -1.85
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 8