2,7-dimethyl-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 363245
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)Cc1ccncc1
• Canonical SMILES: CC1CN(Cc2ccncc2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C17H20N2O/c1-13-3-4-17-16(9-13)12-19(10-14(2)20-17)11-15-5-7-18-8-6-15/h3-9,14H,10-12H2,1-2H3
• InChIKey: MWGIUCZFWJWOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2,7-dimethyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2,7-dimethyl-4-(4-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8272073
• LogD (pH = 7.4): 2.5375226
• Log P: 3.0222435
• Molar Refractivity: 81.0106 cm^3
• Polarizability: 31.484335 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -2.27
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2