10-methoxy-5-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 475657
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c(n2c(n1)cccc2)CN1Cc2c(OCCC1)c(OC)ccc2)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H28N4O3/c1-30-20-9-6-8-18-16-26(11-7-15-31-23(18)20)17-19-22(24(29)27-12-4-5-13-27)25-21-10-2-3-14-28(19)21/h2-3,6,8-10,14H,4-5,7,11-13,15-17H2,1H3
• InChIKey: AKVKIKONYCQSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.43415642
• LogD (pH = 7.4): 1.8424867
• Log P: 2.008153
• Molar Refractivity: 120.8328 cm^3
• Polarizability: 45.555275 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.48
• LOG S: -3.15
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3