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

• ChemBase ID: 543824
• Molecular Formular: C23H29N5O5
• Molecular Mass: 455.50686
• Monoisotopic Mass: 455.21686905
• SMILES: n12c(nnc1CCN(Cc1cc(OCCO)ccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C23H29N5O5/c1-31-16-19-5-6-20(33-19)23(30)24-14-22-26-25-21-7-8-27(9-10-28(21)22)15-17-3-2-4-18(13-17)32-12-11-29/h2-6,13,29H,7-12,14-16H2,1H3,(H,24,30)
• InChIKey: LXYQUNGMUIAFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701708
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6315598
• LogD (pH = 7.4): -0.87133825
• Log P: -0.19726852
• Molar Refractivity: 123.8441 cm^3
• Polarizability: 46.260246 Å^3
• Polar Surface Area: 114.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: -0.71
• LOG S: -3.65
• Polar Surface Area: 114.88 Å^2
• Rotatable Bonds: 9