N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 700345
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C17H22N2O2S/c1-13-7-10-22-16(13)12-18(2)17(20)15-6-5-14(21-15)11-19-8-3-4-9-19/h5-7,10H,3-4,8-9,11-12H2,1-2H3
• InChIKey: LYFTWDKYRLZWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-methyl-N-[(3-methyl-2-thienyl)methyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3800478
• LogD (pH = 7.4): 2.1299195
• Log P: 2.7494562
• Molar Refractivity: 89.8256 cm^3
• Polarizability: 33.730015 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.48
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5