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

• ChemBase ID: 552963
• Molecular Formular: C25H30ClNO5
• Molecular Mass: 459.9624
• Monoisotopic Mass: 459.18125075
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C25H30ClNO5/c1-25(2)14-16(7-9-32-25)24(28)27-8-10-31-23-18(15-27)11-17(12-22(23)30-4)20-13-19(26)5-6-21(20)29-3/h5-6,11-13,16H,7-10,14-15H2,1-4H3
• InChIKey: ZQSGKILBZIKEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8664248
• LogD (pH = 7.4): 3.8664258
• Log P: 3.8664258
• Molar Refractivity: 124.0412 cm^3
• Polarizability: 49.541424 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.43
• LOG S: -5.24
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2