[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine

• ChemBase ID: 316478
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(noc1CN(Cc1c(cc2c(c1)OCCCO2)OC)C)C1CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H23N3O4/c1-21(11-17-19-18(20-25-17)12-4-5-12)10-13-8-15-16(9-14(13)22-2)24-7-3-6-23-15/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: FAJVKXNQXPDJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• IUPAC Traditional name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• Synonyms: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8167692
• LogD (pH = 7.4): 2.1498833
• Log P: 2.1563187
• Molar Refractivity: 93.466 cm^3
• Polarizability: 35.500706 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.72
• LOG S: -2.18
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 6