4-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one

• ChemBase ID: 483170
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)C2CC(=O)NC2)Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)C1CNC(=O)C1)CCc1ccccn1
• InChI: InChI=1S/C23H28N4O3/c1-26(9-7-20-4-2-3-8-24-20)15-17-5-6-21-19(12-17)16-27(10-11-30-21)23(29)18-13-22(28)25-14-18/h2-6,8,12,18H,7,9-11,13-16H2,1H3,(H,25,28)
• InChIKey: OJDQBRGPNXNKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• Synonyms: 4-{[7-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5166762
• LogD (pH = 7.4): -0.84831005
• Log P: 0.60141116
• Molar Refractivity: 114.2418 cm^3
• Polarizability: 44.203445 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -0.73
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6