7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 552481
• Molecular Formular: C27H27ClN2O4
• Molecular Mass: 478.96728
• Monoisotopic Mass: 478.16593503
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)c1ccccn1
• InChI: InChI=1S/C27H27ClN2O4/c28-22-7-5-6-19(15-22)20-14-21-17-30(27(31)24-9-1-3-10-29-24)11-13-33-26(21)25(16-20)34-18-23-8-2-4-12-32-23/h1,3,5-7,9-10,14-16,23H,2,4,8,11-13,17-18H2
• InChIKey: NYEYOCJSQPWBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-4-(2-pyridinylcarbonyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7914343
• LogD (pH = 7.4): 4.7914495
• Log P: 4.7914495
• Molar Refractivity: 130.7676 cm^3
• Polarizability: 51.82335 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.19
• LOG S: -6.62
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5