N-(2-{7-[(3-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: 442480
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C21H29N5O3/c1-28-17-5-2-4-16(14-17)15-25-10-8-20-24-23-19(26(20)12-11-25)7-9-22-21(27)18-6-3-13-29-18/h2,4-5,14,18H,3,6-13,15H2,1H3,(H,22,27)
• InChIKey: PNXZYGYBDICEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3-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-[(3-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-(3-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: 14.879057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9756116
• LogD (pH = 7.4): -0.21468553
• Log P: 0.46327952
• Molar Refractivity: 111.4849 cm^3
• Polarizability: 42.301163 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: -0.35
• LOG S: -2.54
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6