N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-4-(1H-pyrrol-1-yl)benzamide

• ChemBase ID: 816608
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)c1ccc(n2cccc2)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)n1cccc1)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O/c1-2-13-23(16-18-7-3-4-12-21-18)20(24)17-8-10-19(11-9-17)22-14-5-6-15-22/h2-12,14-15H,1,13,16H2
• InChIKey: KTNVKYYLFRNVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-4-(1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-4-(pyrrol-1-yl)benzamide
• Synonyms: N-allyl-N-(pyridin-2-ylmethyl)-4-(1H-pyrrol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.534619
• LogD (pH = 7.4): 3.552052
• Log P: 3.5522792
• Molar Refractivity: 105.7784 cm^3
• Polarizability: 36.992004 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.45
• LOG S: -2.31
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6