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

• ChemBase ID: 330119
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)20(27)21-8-6-18-22-23-19-7-9-24(10-11-25(18)19)13-15-4-5-16(26)17(12-15)28-3/h4-5,12,14,26H,6-11,13H2,1-3H3,(H,21,27)
• InChIKey: CLXRECNKNHAOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(4-hydroxy-3-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-[(4-hydroxy-3-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-(4-hydroxy-3-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: 9.933453
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4051433
• LogD (pH = 7.4): 0.34280622
• Log P: 0.9596041
• Molar Refractivity: 108.9275 cm^3
• Polarizability: 41.100853 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.88
• LOG S: -2.94
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5