N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 425670
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c1-3-20-15(2)19-10-16(4-5-21(19)24-20)12-23-22(26)17-11-18(28-14-17)13-25-6-8-27-9-7-25/h4-5,10-11,14,24H,3,6-9,12-13H2,1-2H3,(H,23,26)
• InChIKey: SKKWUHHNAJSZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.878841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5584688
• LogD (pH = 7.4): 2.8832395
• Log P: 2.8894453
• Molar Refractivity: 110.4552 cm^3
• Polarizability: 42.72229 Å^3
• Polar Surface Area: 70.5 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: 2.64
• LOG S: -4.24
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6