4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

• ChemBase ID: 540677
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N1CCCOCC1
• Canonical SMILES: C1OCCN(CC1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H22N4O2/c1-3-15(23-11-1)16-19-14-5-7-18-6-4-13(14)17(20-16)21-8-2-10-22-12-9-21/h1,3,11,18H,2,4-10,12H2
• InChIKey: HYUMJFIWZJVINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC Traditional name: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• Synonyms: 2-(2-furyl)-4-(1,4-oxazepan-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.308358
• LogD (pH = 7.4): -0.10742929
• Log P: 1.9687048
• Molar Refractivity: 99.9411 cm^3
• Polarizability: 34.008575 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -0.61
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 2