[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 753924
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H21NO4/c1-13-3-5-17-14(2)20(26-19(17)9-13)21(24)22-7-8-25-18-6-4-15(12-23)10-16(18)11-22/h3-6,9-10,23H,7-8,11-12H2,1-2H3
• InChIKey: RIVGOHHKEJFQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: {4-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0051327
• LogD (pH = 7.4): 3.0051327
• Log P: 3.0051327
• Molar Refractivity: 99.6535 cm^3
• Polarizability: 38.588142 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.26
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2