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

• ChemBase ID: 443079
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O3/c1-2-29-18-7-5-17(6-8-18)16-26-12-10-21-25-24-20(27(21)14-13-26)9-11-23-22(28)19-4-3-15-30-19/h3-8,15H,2,9-14,16H2,1H3,(H,23,28)
• InChIKey: NGHAKIOBWCEXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024201
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1967088
• LogD (pH = 7.4): 0.5699407
• Log P: 1.2908763
• Molar Refractivity: 115.5552 cm^3
• Polarizability: 43.061867 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.65
• LOG S: -4.29
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6