5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 464645
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1Cc2c(OCCC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-10-18(16(2)25(15)24-13-21-22-14-24)12-23-8-5-9-27-20-17(11-23)6-4-7-19(20)26-3/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3
• InChIKey: CQABOHOWZJMPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.722246
• LogD (pH = 7.4): 0.03436517
• Log P: 0.68813115
• Molar Refractivity: 110.5447 cm^3
• Polarizability: 39.862865 Å^3
• Polar Surface Area: 57.34 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: 2.95
• LOG S: -3.39
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 4