N-(2-{7-[(2-chloro-3,4-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: 405459
• Molecular Formular: C22H30ClN5O4
• Molecular Mass: 463.9577
• Monoisotopic Mass: 463.19863215
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C22H30ClN5O4/c1-30-16-6-5-15(20(23)21(16)31-2)14-27-10-8-19-26-25-18(28(19)12-11-27)7-9-24-22(29)17-4-3-13-32-17/h5-6,17H,3-4,7-14H2,1-2H3,(H,24,29)
• InChIKey: ASRSEFAMCKLRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2-chloro-3,4-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-chloro-3,4-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-chloro-3,4-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: 14.792388
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3132241
• LogD (pH = 7.4): 0.40412086
• Log P: 0.9096529
• Molar Refractivity: 122.7529 cm^3
• Polarizability: 46.77388 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: -0.06
• LOG S: -2.71
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6