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

• ChemBase ID: 512462
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C22H31N5O4/c1-29-17-6-3-5-16(21(17)30-2)15-26-11-9-20-25-24-19(27(20)13-12-26)8-10-23-22(28)18-7-4-14-31-18/h3,5-6,18H,4,7-15H2,1-2H3,(H,23,28)
• InChIKey: VYHODTPFZVIISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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-(2,3-dimethoxybenzyl)-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: 14.787438
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6851957
• LogD (pH = 7.4): -0.048019424
• Log P: 0.30560824
• Molar Refractivity: 117.9481 cm^3
• Polarizability: 44.838314 Å^3
• Polar Surface Area: 90.74 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: -0.61
• LOG S: -3.03
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6