N-[1-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 455221
• Molecular Formular: C24H31N5O3
• Molecular Mass: 437.53464
• Monoisotopic Mass: 437.24268988
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)COC)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C24H31N5O3/c1-18(25-23(30)11-8-19-6-4-3-5-7-19)24-27-26-22-12-13-28(14-15-29(22)24)16-20-9-10-21(32-20)17-31-2/h3-7,9-10,18H,8,11-17H2,1-2H3,(H,25,30)
• InChIKey: QUOOFWWZHAAVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: N-[1-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• Synonyms: N-[1-(7-{[5-(methoxymethyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.770664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3368632
• LogD (pH = 7.4): 1.296079
• Log P: 1.644003
• Molar Refractivity: 124.2349 cm^3
• Polarizability: 46.95373 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.76
• LOG S: -4.19
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8