8-(2,3,4-trimethoxybenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 721257
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O4/c1-22-14-6-5-13(15(23-2)16(14)24-3)17(21)19-7-4-8-20-11-18-9-12(20)10-19/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: APZHROAPOPSCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3,4-trimethoxybenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(2,3,4-trimethoxybenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-(2,3,4-trimethoxybenzoyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.038757887
• LogD (pH = 7.4): 0.40387177
• Log P: 0.43633953
• Molar Refractivity: 89.5574 cm^3
• Polarizability: 33.805237 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -2.5
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4