4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 640347
• Molecular Formular: C27H36N4O2S
• Molecular Mass: 480.66534
• Monoisotopic Mass: 480.25589741
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1cnn(c1C)C)c1ccc(s1)C
• InChI: InChI=1S/C27H36N4O2S/c1-19-7-8-26(34-19)22-12-23-16-31(17-24-14-28-30(4)20(24)2)10-11-32-27(23)25(13-22)33-18-21-6-5-9-29(3)15-21/h7-8,12-14,21H,5-6,9-11,15-18H2,1-4H3
• InChIKey: JNRSSGGGQRJRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14883135
• LogD (pH = 7.4): 2.8083696
• Log P: 4.3788676
• Molar Refractivity: 151.4765 cm^3
• Polarizability: 54.82156 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.96
• LOG S: -5.56
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6