7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 633467
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C1OCCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C18H21ClN4O3/c19-13-9-16-15(25-11-26-16)8-12(13)10-22-4-3-17-20-21-18(23(17)6-5-22)14-2-1-7-24-14/h8-9,14H,1-7,10-11H2
• InChIKey: WMBZNDPDDQYDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.45865518
• LogD (pH = 7.4): 1.2449431
• Log P: 1.7164994
• Molar Refractivity: 98.0905 cm^3
• Polarizability: 37.43175 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.88
• LOG S: -1.9
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 3