N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 554847
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: n1n(c(c(c1C)CCC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C24H30N4O2S/c1-17-21(18(2)27(3)26-17)8-9-24(29)25-11-12-28-14-19-6-4-5-7-22(19)30-23(15-28)20-10-13-31-16-20/h4-7,10,13,16,23H,8-9,11-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: NMQULLDZOGPWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5550689
• LogD (pH = 7.4): 3.0164976
• Log P: 3.2096913
• Molar Refractivity: 135.8446 cm^3
• Polarizability: 47.66563 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -5.93
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7