8-chloro-4-(cyclopropylmethyl)-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 580577
• Molecular Formular: C15H20ClNO
• Molecular Mass: 265.7784
• Monoisotopic Mass: 265.12334195
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)CC1CC1
• Canonical SMILES: CCC1CN(CC2CC2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C15H20ClNO/c1-2-14-10-17(8-11-3-4-11)9-12-5-6-13(16)7-15(12)18-14/h5-7,11,14H,2-4,8-10H2,1H3
• InChIKey: IRDVYOYIAZMYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-(cyclopropylmethyl)-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 8-chloro-4-(cyclopropylmethyl)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 8-chloro-4-(cyclopropylmethyl)-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4469271
• LogD (pH = 7.4): 3.2105072
• Log P: 3.9091659
• Molar Refractivity: 74.7845 cm^3
• Polarizability: 29.506327 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.83
• LOG S: -3.15
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2