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

• ChemBase ID: 340812
• Molecular Formular: C23H33N5O5
• Molecular Mass: 459.53862
• Monoisotopic Mass: 459.24816918
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1)OC
• InChI: InChI=1S/C23H33N5O5/c1-30-16-13-19(31-2)17(20(14-16)32-3)15-27-9-7-22-26-25-21(28(22)11-10-27)6-8-24-23(29)18-5-4-12-33-18/h13-14,18H,4-12,15H2,1-3H3,(H,24,29)
• InChIKey: FZYJMMQLQZNJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2,4,6-trimethoxyphenyl)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-[(2,4,6-trimethoxyphenyl)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-(2,4,6-trimethoxybenzyl)-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: 14.706956
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.4143448
• LogD (pH = 7.4): -0.013955108
• Log P: 0.14793697
• Molar Refractivity: 124.4113 cm^3
• Polarizability: 47.376698 Å^3
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: -0.27
• LOG S: -2.69
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 6