3-(1H-1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 786442
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(10-12-24-16-23-19-8-1-2-9-20(19)24)25(15-18-7-5-13-27-18)14-17-6-3-4-11-22-17/h1-4,6,8-9,11,16,18H,5,7,10,12-15H2
• InChIKey: LHDUQZUTUDMTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.523632
• LogD (pH = 7.4): 1.8389084
• Log P: 1.8454472
• Molar Refractivity: 102.453 cm^3
• Polarizability: 41.08623 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -2.44
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7