3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase ID: 324258
• Molecular Formular: C23H33N3O2S
• Molecular Mass: 415.59202
• Monoisotopic Mass: 415.22934831
• SMILES: n1c(c(sc1)CCCNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCc2scnc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H33N3O2S/c1-3-4-9-20-16-26(15-19-8-5-6-10-21(19)28-20)14-12-23(27)24-13-7-11-22-18(2)25-17-29-22/h5-6,8,10,17,20H,3-4,7,9,11-16H2,1-2H3,(H,24,27)
• InChIKey: VMXUMIIFHCDACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.500068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0387628
• LogD (pH = 7.4): 2.7879286
• Log P: 3.925716
• Molar Refractivity: 118.4492 cm^3
• Polarizability: 46.071404 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.64
• LOG S: -5.74
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8