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

• ChemBase ID: 498541
• Molecular Formular: C21H28FN5O3
• Molecular Mass: 417.4771232
• Monoisotopic Mass: 417.217618
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1)F
• InChI: InChI=1S/C21H28FN5O3/c1-29-16-4-5-17(22)15(13-16)14-26-9-7-20-25-24-19(27(20)11-10-26)6-8-23-21(28)18-3-2-12-30-18/h4-5,13,18H,2-3,6-12,14H2,1H3,(H,23,28)
• InChIKey: DHTTXPMFYLASLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6477431
• LogD (pH = 7.4): 0.07763639
• Log P: 0.6059814
• Molar Refractivity: 111.7013 cm^3
• Polarizability: 42.013657 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.07
• LOG S: -2.68
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6