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

• ChemBase ID: 349346
• Molecular Formular: C24H31N5O5
• Molecular Mass: 469.53344
• Monoisotopic Mass: 469.23251912
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C)OC
• InChI: InChI=1S/C24H31N5O5/c1-15-10-18(16(2)34-15)24(30)25-13-23-27-26-22-6-7-28(8-9-29(22)23)14-19-20(32-4)11-17(31-3)12-21(19)33-5/h10-12H,6-9,13-14H2,1-5H3,(H,25,30)
• InChIKey: YUIGPZOASSVWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-({7-[(2,4,6-trimethoxyphenyl)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-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-3-carboxamide
• Synonyms: 2,5-dimethyl-N-{[7-(2,4,6-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447083
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6749978
• LogD (pH = 7.4): 0.70730466
• Log P: 0.8608346
• Molar Refractivity: 129.4555 cm^3
• Polarizability: 47.98717 Å^3
• Polar Surface Area: 103.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 1.11
• LOG S: -4.42
• Polar Surface Area: 103.88 Å^2
• Rotatable Bonds: 5