7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 708528
• Molecular Formular: C31H34ClN5O2
• Molecular Mass: 544.08696
• Monoisotopic Mass: 543.24010303
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3cc(Cl)ccc3)OCC3CN(CCC3)C)OCC2)ccc1)c1ncccn1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1cccn1c1ncccn1)c1cccc(c1)Cl
• InChI: InChI=1S/C31H34ClN5O2/c1-35-12-3-6-23(19-35)22-39-29-18-25(24-7-2-8-27(32)17-24)16-26-20-36(14-15-38-30(26)29)21-28-9-4-13-37(28)31-33-10-5-11-34-31/h2,4-5,7-11,13,16-18,23H,3,6,12,14-15,19-22H2,1H3
• InChIKey: CLVQQVIPTHHZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9775903
• LogD (pH = 7.4): 3.9670875
• Log P: 5.5692773
• Molar Refractivity: 166.5222 cm^3
• Polarizability: 61.46946 Å^3
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.52
• LOG S: -5.22
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 7