7-(1-benzothiophen-3-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 325725
• Molecular Formular: C29H26N4O3S
• Molecular Mass: 510.60674
• Monoisotopic Mass: 510.17256171
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OCc2ncccc2)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2)C
• InChI: InChI=1S/C29H26N4O3S/c1-19-13-25(32(2)31-19)29(34)33-11-12-35-28-21(16-33)14-20(24-18-37-27-9-4-3-8-23(24)27)15-26(28)36-17-22-7-5-6-10-30-22/h3-10,13-15,18H,11-12,16-17H2,1-2H3
• InChIKey: DDGSMKCZXUWOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-(2-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 5.16
• LOG S: -7.99
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 154.282 cm^3
• Polarizability: 56.887886 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.091605
• LogD (pH = 7.4): 4.0994964
• Log P: 4.099598