7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 368599
• Molecular Formular: C27H29ClN2O3S
• Molecular Mass: 497.04876
• Monoisotopic Mass: 496.15874148
• SMILES: N1(C(=O)c2sccc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1cccs1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H29ClN2O3S/c1-29-9-3-5-19(16-29)18-33-24-15-21(20-6-2-7-23(28)14-20)13-22-17-30(10-11-32-26(22)24)27(31)25-8-4-12-34-25/h2,4,6-8,12-15,19H,3,5,9-11,16-18H2,1H3
• InChIKey: PHTOEQYWLLEECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.079713
• LogD (pH = 7.4): 3.7341855
• Log P: 5.201959
• Molar Refractivity: 137.501 cm^3
• Polarizability: 54.05866 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.97
• LOG S: -5.81
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5