7-[ethoxy(phenyl)methyl]-4-(1H-indole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 377852
• Molecular Formular: C27H26N2O3
• Molecular Mass: 426.50694
• Monoisotopic Mass: 426.1943427
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C27H26N2O3/c1-2-31-26(19-6-4-3-5-7-19)21-9-11-25-23(17-21)18-29(14-15-32-25)27(30)22-8-10-24-20(16-22)12-13-28-24/h3-13,16-17,26,28H,2,14-15,18H2,1H3
• InChIKey: RDONVUFCOCIOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-(1H-indole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-(1H-indol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.913369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.782102
• LogD (pH = 7.4): 4.782102
• Log P: 4.782102
• Molar Refractivity: 125.7216 cm^3
• Polarizability: 49.255802 Å^3
• Polar Surface Area: 54.56 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: 4.75
• LOG S: -6.65
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3