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

• ChemBase ID: 832964
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1noc2c1cccc2)C(C)C
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)18(19-23-22-16-7-8-20-9-10-25(16)19)21-17(26)11-14-13-5-3-4-6-15(13)27-24-14/h3-6,12,18,20H,7-11H2,1-2H3,(H,21,26)
• InChIKey: JCTSDJWFEWIJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.636841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1363728
• LogD (pH = 7.4): -0.6511212
• Log P: 0.89265764
• Molar Refractivity: 102.2844 cm^3
• Polarizability: 39.624294 Å^3
• Polar Surface Area: 97.87 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.49
• Polar Surface Area: 97.87 Å^2