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]-2-methylpropanamide

• ChemBase ID: 374665
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)COC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-13(2)19(25)20-14(3)18-22-21-17-7-8-23(9-10-24(17)18)11-15-5-6-16(27-15)12-26-4/h5-6,13-14H,7-12H2,1-4H3,(H,20,25)
• InChIKey: JNXXXURVIHUZHZ-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]-2-methylpropanamide
• 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]-2-methylpropanamide
• 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]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.601333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3722494
• LogD (pH = 7.4): 0.26069152
• Log P: 0.6086167
• Molar Refractivity: 104.1134 cm^3
• Polarizability: 39.229458 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.49
• LOG S: -2.75
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5