2-methyl-1-{4-[(2E)-4-methylpent-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-1-ol

• ChemBase ID: 393416
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: c12cc(C(C(C)C)O)ccc1OCCN(C2)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCOc2c(C1)cc(cc2)C(C(C)C)O)C
• InChI: InChI=1S/C19H29NO2/c1-14(2)6-5-9-20-10-11-22-18-8-7-16(12-17(18)13-20)19(21)15(3)4/h5-8,12,14-15,19,21H,9-11,13H2,1-4H3/b6-5+
• InChIKey: RPZPUVHUECTSOS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{4-[(2E)-4-methylpent-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-1-ol
• IUPAC Traditional name: 2-methyl-1-{4-[(2E)-4-methylpent-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-1-ol
• Synonyms: 2-methyl-1-{4-[(2E)-4-methyl-2-penten-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1423028
• LogD (pH = 7.4): 3.7033064
• Log P: 3.9716394
• Molar Refractivity: 93.311 cm^3
• Polarizability: 36.131786 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -3.48
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3