7-chloro-4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 552475
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: N1(C(=O)C2Cc3c(OC2)cc(cc3)OC)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H20ClNO4/c1-24-17-4-2-13-8-15(12-26-19(13)10-17)20(23)22-6-7-25-18-5-3-16(21)9-14(18)11-22/h2-5,9-10,15H,6-8,11-12H2,1H3
• InChIKey: AVAYTUZUDQKVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1607435
• LogD (pH = 7.4): 3.1607435
• Log P: 3.1607435
• Molar Refractivity: 98.5081 cm^3
• Polarizability: 38.314243 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.68
• LOG S: -5.07
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2