[(2E)-3-(furan-2-yl)prop-2-en-1-yl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 403674
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1cn(cc1)CCCN(Cc1ccncc1)C/C=C/c1occc1
• Canonical SMILES: n1ccc(cc1)CN(C/C=C/c1ccco1)CCCn1cncc1
• InChI: InChI=1S/C19H22N4O/c1(4-19-5-2-15-24-19)11-22(16-18-6-8-20-9-7-18)12-3-13-23-14-10-21-17-23/h1-2,4-10,14-15,17H,3,11-13,16H2/b4-1+
• InChIKey: PPQGARIFYJYLHN-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl][3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• Synonyms: (2E)-3-(2-furyl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2202582
• LogD (pH = 7.4): 1.0144695
• Log P: 2.0584922
• Molar Refractivity: 96.5718 cm^3
• Polarizability: 36.469536 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -1.22
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 9