(2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 754133
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1cn(cc1)CCCN(Cc1cc2c(OCC2)cc1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)CN(Cc1ccc2c(c1)CCO2)CCCn1cncc1
• InChI: InChI=1S/C21H24N4O/c1(10-24-12-9-23-17-24)11-25(15-18-4-7-22-8-5-18)16-19-2-3-21-20(14-19)6-13-26-21/h2-5,7-9,12,14,17H,1,6,10-11,13,15-16H2
• InChIKey: ZITUYGKQVBNNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• Synonyms: (2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2030218
• LogD (pH = 7.4): 0.99771476
• Log P: 2.2705472
• Molar Refractivity: 103.6351 cm^3
• Polarizability: 39.63906 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -1.61
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8