N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 416715
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H26N2O4/c1-25-17-5-4-16-10-15(14-26-20(16)11-17)12-22-21(24)19-7-6-18(27-19)13-23-8-2-3-9-23/h4-7,11,15H,2-3,8-10,12-14H2,1H3,(H,22,24)
• InChIKey: LSUUOFAFKHQNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36658806
• LogD (pH = 7.4): 1.3838072
• Log P: 2.0057926
• Molar Refractivity: 103.3204 cm^3
• Polarizability: 39.469894 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.81
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6