N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(1H-pyrrol-1-yl)benzamide

• ChemBase ID: 702776
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)c1ccc(n2cccc2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)n1cccc1)Cc1cccnc1)CO
• InChI: InChI=1S/C21H23N3O2/c1-2-19(16-25)24(15-17-6-5-11-22-14-17)21(26)18-7-9-20(10-8-18)23-12-3-4-13-23/h3-14,19,25H,2,15-16H2,1H3
• InChIKey: BUZZXCMXUJIHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(pyrrol-1-yl)benzamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)-4-(1H-pyrrol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9163017
• LogD (pH = 7.4): 2.9875436
• Log P: 2.988553
• Molar Refractivity: 112.373 cm^3
• Polarizability: 39.667473 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -2.85
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7