(1H-1,3-benzodiazol-2-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine

• ChemBase ID: 546079
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1nc2c([nH]1)cccc2)Cc1ccco1
• InChI: InChI=1S/C16H17N3O/c1-2-9-19(11-13-6-5-10-20-13)12-16-17-14-7-3-4-8-15(14)18-16/h2-8,10H,1,9,11-12H2,(H,17,18)
• InChIKey: BACIUDVOLIYPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(furan-2-ylmethyl)prop-2-en-1-ylamine
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N-(2-furylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9708691
• LogD (pH = 7.4): 2.7609239
• Log P: 2.790037
• Molar Refractivity: 79.0044 cm^3
• Polarizability: 31.63034 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -2.8
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 6