3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-(furan-2-ylmethyl)urea

• ChemBase ID: 571132
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NCc1occc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)NCc1ccco1)F
• InChI: InChI=1S/C18H20FN3O2/c1-3-16-11(2)15-8-13(19)7-12(17(15)22-16)9-20-18(23)21-10-14-5-4-6-24-14/h4-8,22H,3,9-10H2,1-2H3,(H2,20,21,23)
• InChIKey: RYGUKOODEYXVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-(furan-2-ylmethyl)urea
• IUPAC Traditional name: 3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-(furan-2-ylmethyl)urea
• Synonyms: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-N'-(2-furylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951399
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.0696802
• LogD (pH = 7.4): 3.06968
• Log P: 3.0696802
• Molar Refractivity: 90.5699 cm^3
• Polarizability: 34.873592 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.21
• LOG S: -4.34
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 5