N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 650333
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(cc(oc1CC)C(=O)NCCNC(=O)c1cnccc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H26N4O3/c1-2-17-16(14-24-10-3-4-11-24)12-18(27-17)20(26)23-9-8-22-19(25)15-6-5-7-21-13-15/h5-7,12-13H,2-4,8-11,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: FTTWQMCMAWTGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.686202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7528188
• LogD (pH = 7.4): 0.025299309
• Log P: 0.8354516
• Molar Refractivity: 104.0886 cm^3
• Polarizability: 38.877728 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.47
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8