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

• ChemBase ID: 386152
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C24H29N5O4/c1-32-19-5-3-17(4-6-19)24(31)25-11-9-22-26-27-23-10-12-28(13-14-29(22)23)16-18-15-20(33-2)7-8-21(18)30/h3-8,15,30H,9-14,16H2,1-2H3,(H,25,31)
• InChIKey: MHRSXVGZPXMBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.61
• LOG S: -4.0
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.3902595
• LogD (pH = 7.4): 0.3560065
• Log P: 1.0329194
• Molar Refractivity: 126.8598 cm^3
• Polarizability: 47.469776 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.303338
• H Acceptors: 7