[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 696050
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: N1(C(=O)C2Nc3c(C2)cc(cc3)Cl)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1Nc2c(C1)cc(cc2)Cl
• InChI: InChI=1S/C19H19ClN2O3/c20-15-2-3-16-13(8-15)9-17(21-16)19(24)22-5-6-25-18-4-1-12(11-23)7-14(18)10-22/h1-4,7-8,17,21,23H,5-6,9-11H2
• InChIKey: COFZJJDPWOBXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0482135
• LogD (pH = 7.4): 2.048233
• Log P: 2.0482333
• Molar Refractivity: 97.7344 cm^3
• Polarizability: 36.863064 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.29
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2