4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 497128
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-25-19-17(12-15-6-4-7-18(15)21-19)20(24)23-10-5-11-26-16(14-23)13-22-8-2-3-9-22/h12,16H,2-11,13-14H2,1H3
• InChIKey: ZIGBJANIDCNDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 2-methoxy-3-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2598717
• LogD (pH = 7.4): 0.4708286
• Log P: 1.697622
• Molar Refractivity: 101.1772 cm^3
• Polarizability: 38.61759 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -3.47
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4