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

• ChemBase ID: 358125
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C22H31N5O3/c1-15-11-19(29-3)16(2)10-18(15)13-26-6-4-20-24-25-21(27(20)8-7-26)12-23-22(28)17-5-9-30-14-17/h10-11,17H,4-9,12-14H2,1-3H3,(H,23,28)
• InChIKey: UVDNRIVPKJUSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• IUPAC Traditional name: N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• Synonyms: N-{[7-(4-methoxy-2,5-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.105287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4889287
• LogD (pH = 7.4): 0.27080724
• Log P: 0.94182193
• Molar Refractivity: 117.1239 cm^3
• Polarizability: 43.986767 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.39
• LOG S: -2.86
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5