N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 828614
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1oc2c(c1)cccc2)C(C)C
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)17(18-23-22-16-7-8-20-9-10-24(16)18)21-19(25)15-11-13-5-3-4-6-14(13)26-15/h3-6,11-12,17,20H,7-10H2,1-2H3,(H,21,25)
• InChIKey: KQOGVSQKGOUJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1-benzofuran-2-carboxamide
• Synonyms: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.0
• LOG S: -3.48
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 99.5539 cm^3
• Polarizability: 38.444336 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.995734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8066869
• LogD (pH = 7.4): -0.32143235
• Log P: 1.2223432