3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase ID: 413886
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCc1c[nH]nc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCc2c[nH]nc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-2-3-7-19-16-25(15-18-6-4-5-8-20(18)27-19)12-10-21(26)22-11-9-17-13-23-24-14-17/h4-6,8,13-14,19H,2-3,7,9-12,15-16H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WEBQYONKXAEYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.024028946
• LogD (pH = 7.4): 1.7249439
• Log P: 2.8627288
• Molar Refractivity: 107.7976 cm^3
• Polarizability: 41.50611 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.42
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7