N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 338380
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25N5O4/c28-22(18-2-1-11-29-18)23-7-5-20-24-25-21-6-8-26(9-10-27(20)21)15-16-3-4-17-19(14-16)31-13-12-30-17/h1-4,11,14H,5-10,12-13,15H2,(H,23,28)
• InChIKey: YBMKBZLVUOUAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• Synonyms: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7579982
• LogD (pH = 7.4): -0.009034545
• Log P: 0.60487217
• Molar Refractivity: 115.3008 cm^3
• Polarizability: 43.046715 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.13
• LOG S: -4.06
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6