1-[4-(1H-indol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol

• ChemBase ID: 353565
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c1(c[nH]c2c1cccc2)CN1Cc2cc(C(C(C)C)O)ccc2OCC1
• Canonical SMILES: CC(C(c1ccc2c(c1)CN(CCO2)Cc1c[nH]c2c1cccc2)O)C
• InChI: InChI=1S/C22H26N2O2/c1-15(2)22(25)16-7-8-21-17(11-16)13-24(9-10-26-21)14-18-12-23-20-6-4-3-5-19(18)20/h3-8,11-12,15,22-23,25H,9-10,13-14H2,1-2H3
• InChIKey: YFPRNWDRBWOCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-indol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
• IUPAC Traditional name: 1-[4-(1H-indol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
• Synonyms: 1-[4-(1H-indol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5914397
• LogD (pH = 7.4): 3.3384993
• Log P: 3.945402
• Molar Refractivity: 105.0243 cm^3
• Polarizability: 41.99471 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.92
• LOG S: -3.7
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 3