N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase ID: 682003
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CC1CN(C(C)C)CCO1)C
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)NCCc1c(C)[nH]c2c1cc(cc2)C#N)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25-8-9-27-17(13-25)11-21(26)23-7-6-18-15(3)24-20-5-4-16(12-22)10-19(18)20/h4-5,10,14,17,24H,6-9,11,13H2,1-3H3,(H,23,26)
• InChIKey: JLJNYECCHITFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• Synonyms: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(4-isopropylmorpholin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.030903064
• LogD (pH = 7.4): 1.7003837
• Log P: 2.1041024
• Molar Refractivity: 106.7285 cm^3
• Polarizability: 42.083874 Å^3
• Polar Surface Area: 81.15 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: 2.25
• LOG S: -4.07
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 6