1-(2-methoxyethyl)-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: 817842
• Molecular Formular: C26H34N4O4
• Molecular Mass: 466.57256
• Monoisotopic Mass: 466.25800559
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN(CCc2ncccc2)C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C26H34N4O4/c1-28(10-8-23-5-3-4-9-27-23)17-20-6-7-24-21(15-20)18-30(12-14-34-24)26(32)22-16-25(31)29(19-22)11-13-33-2/h3-7,9,15,22H,8,10-14,16-19H2,1-2H3
• InChIKey: NCNLRKOIGKBVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3399758
• LogD (pH = 7.4): -0.6716095
• Log P: 0.77811176
• Molar Refractivity: 130.182 cm^3
• Polarizability: 50.424423 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -0.99