3-[3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 526159
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(cc(c2c1cccc2)CNCC1ON=C(C1)CC)CCC(=O)N
• Canonical SMILES: CCC1=NOC(C1)CNCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-2-14-9-15(24-21-14)11-20-10-13-12-22(8-7-18(19)23)17-6-4-3-5-16(13)17/h3-6,12,15,20H,2,7-11H2,1H3,(H2,19,23)
• InChIKey: SABNANHDENNSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2357768
• LogD (pH = 7.4): 0.26882035
• Log P: 1.7829262
• Molar Refractivity: 92.8626 cm^3
• Polarizability: 37.371227 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.99
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 8