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

• ChemBase ID: 360124
• Molecular Formular: C21H31N5O4
• Molecular Mass: 417.50194
• Monoisotopic Mass: 417.2376045
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)OC)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(OC)ccc1OC)C
• InChI: InChI=1S/C21H31N5O4/c1-15(22-20(27)8-12-28-2)21-24-23-19-7-9-25(10-11-26(19)21)14-16-13-17(29-3)5-6-18(16)30-4/h5-6,13,15H,7-12,14H2,1-4H3,(H,22,27)
• InChIKey: XXCABKZKMQPFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.699718
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.636011
• LogD (pH = 7.4): -0.043162987
• Log P: 0.25661874
• Molar Refractivity: 115.1557 cm^3
• Polarizability: 43.719166 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.1
• LOG S: -2.17
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6