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

• ChemBase ID: 369454
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC1CC1
• Canonical SMILES: CC1CN(CC2CC2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C15H21NO/c1-11-3-6-15-14(7-11)10-16(8-12(2)17-15)9-13-4-5-13/h3,6-7,12-13H,4-5,8-10H2,1-2H3
• InChIKey: NKHICPCQHNNTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13025104
• LogD (pH = 7.4): 1.7537158
• Log P: 3.29602
• Molar Refractivity: 70.4969 cm^3
• Polarizability: 27.585873 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.95
• LOG S: -2.73
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2