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

• ChemBase ID: 408986
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: N1(C(=O)C2NC(=O)CC2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C27H33N3O4/c31-26-9-7-24(28-26)27(32)30-14-15-33-25-8-6-21(16-22(25)18-30)17-29-12-10-23(11-13-29)34-19-20-4-2-1-3-5-20/h1-6,8,16,23-24H,7,9-15,17-19H2,(H,28,31)
• InChIKey: KKBHQSPUBDORHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0603435
• LogD (pH = 7.4): 0.69854325
• Log P: 1.7730727
• Molar Refractivity: 130.441 cm^3
• Polarizability: 50.66105 Å^3
• Polar Surface Area: 71.11 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: 1.87
• LOG S: -2.15
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6