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

• ChemBase ID: 367631
• Molecular Formular: C22H26FN5O4
• Molecular Mass: 443.4713432
• Monoisotopic Mass: 443.19688256
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)F)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H26FN5O4/c1-30-14-17-4-6-19(32-17)22(29)24-12-21-26-25-20-7-8-27(9-10-28(20)21)13-15-11-16(31-2)3-5-18(15)23/h3-6,11H,7-10,12-14H2,1-2H3,(H,24,29)
• InChIKey: YDBGHPWPUHIOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719332
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6148086
• LogD (pH = 7.4): 0.10964535
• Log P: 0.6355354
• Molar Refractivity: 117.7682 cm^3
• Polarizability: 43.503284 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.44
• LOG S: -3.69
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6