2,5-dimethyl-N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-3-carboxamide

• ChemBase ID: 833249
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H29N5O3/c1-4-13-31-21-8-6-5-7-19(21)16-28-10-9-22-26-27-23(29(22)12-11-28)15-25-24(30)20-14-17(2)32-18(20)3/h4-8,14H,1,9-13,15-16H2,2-3H3,(H,25,30)
• InChIKey: BLWVUHQOMWWCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-3-carboxamide
• Synonyms: N-({7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31521216
• LogD (pH = 7.4): 1.4018948
• Log P: 1.907427
• Molar Refractivity: 125.6918 cm^3
• Polarizability: 46.33893 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -4.34
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8