N-{2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 755622
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H19N3O3/c1-12-5-6-16-15(10-12)13(2)17(25-16)19(24)22-9-8-21-18(23)14-4-3-7-20-11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: JCZGPNPNIZFWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8067929
• LogD (pH = 7.4): 1.8118294
• Log P: 1.8118943
• Molar Refractivity: 94.7413 cm^3
• Polarizability: 36.28578 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.98
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5