1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 450445
• Molecular Formular: C27H26ClN3O3S
• Molecular Mass: 508.03164
• Monoisotopic Mass: 507.13834039
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C27H26ClN3O3S/c1-19-5-8-31(29-19)9-6-26(32)30-10-11-33-27-23(16-30)13-22(21-3-2-4-24(28)14-21)15-25(27)34-17-20-7-12-35-18-20/h2-5,7-8,12-15,18H,6,9-11,16-17H2,1H3
• InChIKey: KQOMXOCKUGAJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• Synonyms: 7-(3-chlorophenyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8805976
• LogD (pH = 7.4): 4.881659
• Log P: 4.8816724
• Molar Refractivity: 149.1819 cm^3
• Polarizability: 54.255558 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.91
• LOG S: -7.51
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7