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

• ChemBase ID: 366280
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)20(26)21-10-8-18-22-23-19-9-11-24(12-13-25(18)19)14-16-6-4-5-7-17(16)27-3/h4-7,15H,8-14H2,1-3H3,(H,21,26)
• InChIKey: FFGHYCVBSYFIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0219793
• LogD (pH = 7.4): 0.7108156
• Log P: 1.2631694
• Molar Refractivity: 106.9466 cm^3
• Polarizability: 40.478935 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.14
• LOG S: -3.0
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5