N-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propanamide

• ChemBase ID: 569114
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(CCC(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCCC1c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H24N4O2/c1-14-5-2-7-16-19(14)23-20(22-16)17-8-3-10-24(17)11-9-18(25)21-13-15-6-4-12-26-15/h2,4-7,12,17H,3,8-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: YZTKBXLSLOBXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propanamide
• Synonyms: N-(2-furylmethyl)-3-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.907987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.026010385
• LogD (pH = 7.4): 1.7562023
• Log P: 2.3216915
• Molar Refractivity: 99.6721 cm^3
• Polarizability: 39.60164 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.27
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6