N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 680556
• Molecular Formular: C23H39N3O3
• Molecular Mass: 405.57406
• Monoisotopic Mass: 405.29914212
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)c(oc(c1)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(oc1C)C)CC1CCCN1CC
• InChI: InChI=1S/C23H39N3O3/c1-5-25-10-6-7-21(25)17-26(23(27)22-15-18(2)29-19(22)3)16-20-8-11-24(12-9-20)13-14-28-4/h15,20-21H,5-14,16-17H2,1-4H3
• InChIKey: FWARGLPLSXVBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8714316
• LogD (pH = 7.4): -0.45196944
• Log P: 2.0920548
• Molar Refractivity: 119.0341 cm^3
• Polarizability: 45.313908 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -1.31
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 7