1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 441347
• Molecular Formular: C26H25FN4O2S
• Molecular Mass: 476.5657032
• Monoisotopic Mass: 476.16822528
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN2Cc3c(OC(c4cscc4)C2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H25FN4O2S/c27-19-7-8-20-21(12-19)29-26(28-20)22-5-3-10-31(22)25(32)15-30-13-17-4-1-2-6-23(17)33-24(14-30)18-9-11-34-16-18/h1-2,4,6-9,11-12,16,22,24H,3,5,10,13-15H2,(H,28,29)
• InChIKey: PRNUSSOUKCTDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.838575
• LogD (pH = 7.4): 4.037036
• Log P: 4.112875
• Molar Refractivity: 128.5365 cm^3
• Polarizability: 50.65247 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.4
• LOG S: -6.14
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4