7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 511374
• Molecular Formular: C24H28ClNO4
• Molecular Mass: 429.93642
• Monoisotopic Mass: 429.17068606
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClNO4/c1-24(2)14-17(7-9-30-24)23(27)26-8-10-29-22-19(15-26)11-18(13-21(22)28-3)16-5-4-6-20(25)12-16/h4-6,11-13,17H,7-10,14-15H2,1-3H3
• InChIKey: LIHIPZIWAOFOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.024096
• LogD (pH = 7.4): 4.024097
• Log P: 4.024097
• Molar Refractivity: 117.578 cm^3
• Polarizability: 47.021614 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -5.27
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2