3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 455679
• Molecular Formular: C24H30N6O4
• Molecular Mass: 466.5328
• Monoisotopic Mass: 466.23285347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc3c(n1)cccc3)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H30N6O4/c1-16(2)8-10-25-24(33)23-19-9-11-28(12-13-29(19)21(31)14-20(23)34-3)22(32)15-30-26-17-6-4-5-7-18(17)27-30/h4-7,14,16H,8-13,15H2,1-3H3,(H,25,33)
• InChIKey: OWADAVAFIUWOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[2-(1,2,3-benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2H-1,2,3-benzotriazol-2-ylacetyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.58420616
• LogD (pH = 7.4): 0.5842078
• Log P: 0.58420783
• Molar Refractivity: 140.0201 cm^3
• Polarizability: 49.30947 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.36
• LOG S: -4.65
• Polar Surface Area: 111.35 Å^2
• Rotatable Bonds: 5