1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one

• ChemBase ID: 356161
• Molecular Formular: C27H35N5O3
• Molecular Mass: 477.5985
• Monoisotopic Mass: 477.27399001
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1Cc3cc(C(C4CCCCC4)OC)ccc3OCC1)C)ncn2
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CCc1c(C)nc2n(c1C)ncn2)C1CCCCC1
• InChI: InChI=1S/C27H35N5O3/c1-18-23(19(2)32-27(30-18)28-17-29-32)10-12-25(33)31-13-14-35-24-11-9-21(15-22(24)16-31)26(34-3)20-7-5-4-6-8-20/h9,11,15,17,20,26H,4-8,10,12-14,16H2,1-3H3
• InChIKey: JDNZRWYLDPKSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• IUPAC Traditional name: 1-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• Synonyms: 7-[cyclohexyl(methoxy)methyl]-4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7113132
• LogD (pH = 7.4): 3.7113144
• Log P: 3.7113144
• Molar Refractivity: 146.9594 cm^3
• Polarizability: 51.535454 Å^3
• Polar Surface Area: 81.85 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: 3.54
• LOG S: -4.84
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 5