N-butyl-N-methyl-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 784424
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1Cc2c(OCC1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCOc3c(C1)cccc3)cccc2)C
• InChI: InChI=1S/C23H28N4O2/c1-3-4-12-25(2)23(28)22-19(27-13-8-7-11-21(27)24-22)17-26-14-15-29-20-10-6-5-9-18(20)16-26/h5-11,13H,3-4,12,14-17H2,1-2H3
• InChIKey: SSELOJIFQZBNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-methyl-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.872103
• LogD (pH = 7.4): 2.9570513
• Log P: 3.023966
• Molar Refractivity: 115.8368 cm^3
• Polarizability: 43.76261 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -2.86
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4