N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 628026
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: n1c(scc1CNC(=O)CCN1Cc2c(OC(C1)CC)ccc(c2)OC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)NCc2csc(n2)Cc2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H31N3O3S/c1-3-22-17-29(16-20-14-23(31-2)9-10-24(20)32-22)12-11-25(30)27-15-21-18-33-26(28-21)13-19-7-5-4-6-8-19/h4-10,14,18,22H,3,11-13,15-17H2,1-2H3,(H,27,30)
• InChIKey: SBLGBVZTDISGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3994031
• LogD (pH = 7.4): 3.1690993
• Log P: 3.9207444
• Molar Refractivity: 130.4652 cm^3
• Polarizability: 50.816704 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -5.78
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7